diff --git a/tests/ATOM/regtest-1/TEST_FILES b/tests/ATOM/regtest-1/TEST_FILES deleted file mode 100644 index 5b5172b478..0000000000 --- a/tests/ATOM/regtest-1/TEST_FILES +++ /dev/null @@ -1,109 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. # 35 1e-12 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# tests ATOMIC code -Ac.inp 35 1e-12 -24338.791030114236 -Ag.inp 35 1e-12 -5315.691187428922 -Al.inp 35 1e-12 -242.815232497784 -Am.inp 35 1e-12 -30427.792798442733 -Ar.inp 35 1e-12 -526.694446799817 -As.inp 35 1e-12 -2260.822276847683 -At.inp 35 1e-12 -21838.167125322823 -Au.inp 35 1e-12 -19017.203789898376 -Ba.inp 35 1e-12 -8135.267022793152 -Be.inp 35 1e-12 -12.028666750855 -Bi.inp 35 1e-12 -21538.492056252682 -B.inp 35 4e-12 -24.642996122824 -Bk.inp 35 1e-12 -29092.102935137129 -Br.inp 35 1e-12 -2573.230344502089 -Ca.inp 35 1e-12 -36.624348718726 -Cd.inp 35 1e-12 -4755.162250522530 -Ce.inp 35 1e-12 -7580.953295739660 -Cf.inp 35 1e-12 -32945.088998311236 -C.inp 35 1e-12 -37.800453482378 -Cl.inp 35 1e-12 -12.014421996940 -Cm.inp 35 1e-12 -32145.587504856194 -Co.inp 35 1e-12 -1380.064008932941 -Cr.inp 35 1e-12 -1048.280115347609 -Cs.inp 35 1e-12 -7783.852858867027 -Cu.inp 35 1e-12 -1660.947580362269 -Dy.inp 35 1e-12 -12424.359254432462 -Er.inp 35 1e-12 -13365.376348109839 -Es.inp 35 1e-12 -28975.418149043584 -Eu.inp 35 1e-12 -11038.900942216243 -Fe.inp 35 1e-12 -1269.185907354050 -F.inp 35 1e-12 -24.155930244393 -Fm.inp 35 1e-12 -31274.345815344659 -Fr.inp 35 1e-12 -24256.533496930944 -Ga.inp 35 1e-12 -141.305136524845 -Gd.inp 35 1e-12 -10382.687670791604 -Ge.inp 35 1e-12 -2076.605271023545 -He.inp 35 1e-12 -2.855160426154 -Hf.inp 35 1e-12 -14315.157855084748 -Hg.inp 35 1e-12 -18489.969415112271 -H.inp 35 1e-12 -0.457648648451 -Ho.inp 35 1e-12 -12061.463640656326 -I.inp 35 1e-12 -6277.337937891358 -In.inp 35 1e-12 -5742.002592064516 -Ir.inp 35 1e-12 -16809.392853649279 -K.inp 35 1e-12 -599.894767798057 -Kr.inp 35 1e-12 -1202.238539503363 -La.inp 35 1e-12 -8907.178393448085 -Li.inp 35 1e-12 -7.448964316275 -Lr.inp 35 1e-12 -33560.761446558608 -Lu.inp 35 1e-12 -13847.754838320039 -Md.inp 35 1e-12 -32034.920390459069 -Mg.inp 35 1e-12 -199.838235999813 -Mn.inp 35 1e-12 -1148.426745992361 -Mo.inp 35 1e-12 -7.280764062212 -Na.inp 35 1e-12 -162.164361900047 -Nb.inp 35 1e-12 -3788.706944734586 -Nd.inp 35 1e-12 -9285.360557295497 -Ne.inp 35 1e-12 -128.741292431383 -Ni.inp 35 1e-12 -1507.584369129009 -N.inp 35 1e-12 -54.324392743876 -No.inp 35 1e-12 -32781.062987846963 -Np.inp 35 1e-12 -26324.227023421838 -O.inp 35 1e-12 -74.916452218172 -Os.inp 35 1e-12 -16293.593739778924 -Pa.inp 35 1e-12 -25009.637645804374 -Pb.inp 35 1e-12 -19523.620036653581 -Pd.inp 35 1e-12 -4937.941493761939 -P.inp 35 1e-12 -341.025422074612 -Pm.inp 35 1e-12 -9651.249736044852 -Po.inp 35 1e-12 -20670.502303047491 -Pr.inp 35 1e-12 -8895.969300207891 -Pt.inp 35 1e-12 -16995.855824396451 -Pu.inp 35 1e-12 -27028.459891878771 -Ra.inp 35 1e-12 -14723.104398983784 -Rb.inp 35 1e-12 -2936.319637163677 -Re.inp 35 1e-12 -15779.783125021524 -Rh.inp 35 1e-12 -4682.991529519688 -Rn.inp 35 1e-12 -21819.776384259414 -Ru.inp 35 1e-12 -4438.882360361475 -Sb.inp 35 1e-12 -6310.230407621436 -Sc.inp 35 1e-12 -758.665287388325 -Se.inp 35 1e-12 -2401.120959563841 -Si.inp 35 1e-12 -289.360567005378 -S.inp 35 1e-12 -398.093297681921 -Sm.inp 35 1e-12 -10038.122558654788 -Sn.inp 35 1e-12 -6019.814831869649 -Sr.inp 35 1e-12 -3129.388218546485 -Ta.inp 35 1e-12 -14795.474901677364 -Tb.inp 35 1e-12 -11229.649115708382 -Tc.inp 35 1e-12 -4206.714144398905 -Te.inp 35 1e-12 -6614.277191170443 -Th.inp 35 1e-12 -24362.665311390039 -Ti.inp 35 1e-12 -849.069869775765 -Tl.inp 35 1e-12 -18964.980392422782 -Tm.inp 35 1e-12 -12943.673231341332 -U.inp 35 1e-12 -25598.130377186080 -V.inp 35 1e-12 -941.660675122609 -W.inp 35 1e-12 -15283.018032218348 -Xe.inp 35 1e-12 -5307.534782330825 -Yb.inp 35 1e-12 -13395.794054369167 -Y.inp 35 1e-12 -3333.557345854181 -Zn.inp 35 1e-12 -1699.535304184783 -Zr.inp 35 1e-12 -3536.662607697585 -#EOF diff --git a/tests/ATOM/regtest-1/TEST_FILES.toml b/tests/ATOM/regtest-1/TEST_FILES.toml new file mode 100644 index 0000000000..e6dcb0de09 --- /dev/null +++ b/tests/ATOM/regtest-1/TEST_FILES.toml @@ -0,0 +1,109 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. # 35 1e-12 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# tests ATOMIC code +"Ac.inp" = [{matcher="M035", tol=1e-12, ref=-24338.791030114236}] +"Ag.inp" = [{matcher="M035", tol=1e-12, ref=-5315.691187428922}] +"Al.inp" = [{matcher="M035", tol=1e-12, ref=-242.815232497784}] +"Am.inp" = [{matcher="M035", tol=1e-12, ref=-30427.792798442733}] +"Ar.inp" = [{matcher="M035", tol=1e-12, ref=-526.694446799817}] +"As.inp" = [{matcher="M035", tol=1e-12, ref=-2260.822276847683}] +"At.inp" = [{matcher="M035", tol=1e-12, ref=-21838.167125322823}] +"Au.inp" = [{matcher="M035", tol=1e-12, ref=-19017.203789898376}] +"Ba.inp" = [{matcher="M035", tol=1e-12, ref=-8135.267022793152}] +"Be.inp" = [{matcher="M035", tol=1e-12, ref=-12.028666750855}] +"Bi.inp" = [{matcher="M035", tol=1e-12, ref=-21538.492056252682}] +"B.inp" = [{matcher="M035", tol=4e-12, ref=-24.642996122824}] +"Bk.inp" = [{matcher="M035", tol=1e-12, ref=-29092.102935137129}] +"Br.inp" = [{matcher="M035", tol=1e-12, ref=-2573.230344502089}] +"Ca.inp" = [{matcher="M035", tol=1e-12, ref=-36.624348718726}] +"Cd.inp" = [{matcher="M035", tol=1e-12, ref=-4755.162250522530}] +"Ce.inp" = [{matcher="M035", tol=1e-12, ref=-7580.953295739660}] +"Cf.inp" = [{matcher="M035", tol=1e-12, ref=-32945.088998311236}] +"C.inp" = [{matcher="M035", tol=1e-12, ref=-37.800453482378}] +"Cl.inp" = [{matcher="M035", tol=1e-12, ref=-12.014421996940}] +"Cm.inp" = [{matcher="M035", tol=1e-12, ref=-32145.587504856194}] +"Co.inp" = [{matcher="M035", tol=1e-12, ref=-1380.064008932941}] +"Cr.inp" = [{matcher="M035", tol=1e-12, ref=-1048.280115347609}] +"Cs.inp" = [{matcher="M035", tol=1e-12, ref=-7783.852858867027}] +"Cu.inp" = [{matcher="M035", tol=1e-12, ref=-1660.947580362269}] +"Dy.inp" = [{matcher="M035", tol=1e-12, ref=-12424.359254432462}] +"Er.inp" = [{matcher="M035", tol=1e-12, ref=-13365.376348109839}] +"Es.inp" = [{matcher="M035", tol=1e-12, ref=-28975.418149043584}] +"Eu.inp" = [{matcher="M035", tol=1e-12, ref=-11038.900942216243}] +"Fe.inp" = [{matcher="M035", tol=1e-12, ref=-1269.185907354050}] +"F.inp" = [{matcher="M035", tol=1e-12, ref=-24.155930244393}] +"Fm.inp" = [{matcher="M035", tol=1e-12, ref=-31274.345815344659}] +"Fr.inp" = [{matcher="M035", tol=1e-12, ref=-24256.533496930944}] +"Ga.inp" = [{matcher="M035", tol=1e-12, ref=-141.305136524845}] +"Gd.inp" = [{matcher="M035", tol=1e-12, ref=-10382.687670791604}] +"Ge.inp" = [{matcher="M035", tol=1e-12, ref=-2076.605271023545}] +"He.inp" = [{matcher="M035", tol=1e-12, ref=-2.855160426154}] +"Hf.inp" = [{matcher="M035", tol=1e-12, ref=-14315.157855084748}] +"Hg.inp" = [{matcher="M035", tol=1e-12, ref=-18489.969415112271}] +"H.inp" = [{matcher="M035", tol=1e-12, ref=-0.457648648451}] +"Ho.inp" = [{matcher="M035", tol=1e-12, ref=-12061.463640656326}] +"I.inp" = [{matcher="M035", tol=1e-12, ref=-6277.337937891358}] +"In.inp" = [{matcher="M035", tol=1e-12, ref=-5742.002592064516}] +"Ir.inp" = [{matcher="M035", tol=1e-12, ref=-16809.392853649279}] +"K.inp" = [{matcher="M035", tol=1e-12, ref=-599.894767798057}] +"Kr.inp" = [{matcher="M035", tol=1e-12, ref=-1202.238539503363}] +"La.inp" = [{matcher="M035", tol=1e-12, ref=-8907.178393448085}] +"Li.inp" = [{matcher="M035", tol=1e-12, ref=-7.448964316275}] +"Lr.inp" = [{matcher="M035", tol=1e-12, ref=-33560.761446558608}] +"Lu.inp" = [{matcher="M035", tol=1e-12, ref=-13847.754838320039}] +"Md.inp" = [{matcher="M035", tol=1e-12, ref=-32034.920390459069}] +"Mg.inp" = [{matcher="M035", tol=1e-12, ref=-199.838235999813}] +"Mn.inp" = [{matcher="M035", tol=1e-12, ref=-1148.426745992361}] +"Mo.inp" = [{matcher="M035", tol=1e-12, ref=-7.280764062212}] +"Na.inp" = [{matcher="M035", tol=1e-12, ref=-162.164361900047}] +"Nb.inp" = [{matcher="M035", tol=1e-12, ref=-3788.706944734586}] +"Nd.inp" = [{matcher="M035", tol=1e-12, ref=-9285.360557295497}] +"Ne.inp" = [{matcher="M035", tol=1e-12, ref=-128.741292431383}] +"Ni.inp" = [{matcher="M035", tol=1e-12, ref=-1507.584369129009}] +"N.inp" = [{matcher="M035", tol=1e-12, ref=-54.324392743876}] +"No.inp" = [{matcher="M035", tol=1e-12, ref=-32781.062987846963}] +"Np.inp" = [{matcher="M035", tol=1e-12, ref=-26324.227023421838}] +"O.inp" = [{matcher="M035", tol=1e-12, ref=-74.916452218172}] +"Os.inp" = [{matcher="M035", tol=1e-12, ref=-16293.593739778924}] +"Pa.inp" = [{matcher="M035", tol=1e-12, ref=-25009.637645804374}] +"Pb.inp" = [{matcher="M035", tol=1e-12, ref=-19523.620036653581}] +"Pd.inp" = [{matcher="M035", tol=1e-12, ref=-4937.941493761939}] +"P.inp" = [{matcher="M035", tol=1e-12, ref=-341.025422074612}] +"Pm.inp" = [{matcher="M035", tol=1e-12, ref=-9651.249736044852}] +"Po.inp" = [{matcher="M035", tol=1e-12, ref=-20670.502303047491}] +"Pr.inp" = [{matcher="M035", tol=1e-12, ref=-8895.969300207891}] +"Pt.inp" = [{matcher="M035", tol=1e-12, ref=-16995.855824396451}] +"Pu.inp" = [{matcher="M035", tol=1e-12, ref=-27028.459891878771}] +"Ra.inp" = [{matcher="M035", tol=1e-12, ref=-14723.104398983784}] +"Rb.inp" = [{matcher="M035", tol=1e-12, ref=-2936.319637163677}] +"Re.inp" = [{matcher="M035", tol=1e-12, ref=-15779.783125021524}] +"Rh.inp" = [{matcher="M035", tol=1e-12, ref=-4682.991529519688}] +"Rn.inp" = [{matcher="M035", tol=1e-12, ref=-21819.776384259414}] +"Ru.inp" = [{matcher="M035", tol=1e-12, ref=-4438.882360361475}] +"Sb.inp" = [{matcher="M035", tol=1e-12, ref=-6310.230407621436}] +"Sc.inp" = [{matcher="M035", tol=1e-12, ref=-758.665287388325}] +"Se.inp" = [{matcher="M035", tol=1e-12, ref=-2401.120959563841}] +"Si.inp" = [{matcher="M035", tol=1e-12, ref=-289.360567005378}] +"S.inp" = [{matcher="M035", tol=1e-12, ref=-398.093297681921}] +"Sm.inp" = [{matcher="M035", tol=1e-12, ref=-10038.122558654788}] +"Sn.inp" = [{matcher="M035", tol=1e-12, ref=-6019.814831869649}] +"Sr.inp" = [{matcher="M035", tol=1e-12, ref=-3129.388218546485}] +"Ta.inp" = [{matcher="M035", tol=1e-12, ref=-14795.474901677364}] +"Tb.inp" = [{matcher="M035", tol=1e-12, ref=-11229.649115708382}] +"Tc.inp" = [{matcher="M035", tol=1e-12, ref=-4206.714144398905}] +"Te.inp" = [{matcher="M035", tol=1e-12, ref=-6614.277191170443}] +"Th.inp" = [{matcher="M035", tol=1e-12, ref=-24362.665311390039}] +"Ti.inp" = [{matcher="M035", tol=1e-12, ref=-849.069869775765}] +"Tl.inp" = [{matcher="M035", tol=1e-12, ref=-18964.980392422782}] +"Tm.inp" = [{matcher="M035", tol=1e-12, ref=-12943.673231341332}] +"U.inp" = [{matcher="M035", tol=1e-12, ref=-25598.130377186080}] +"V.inp" = [{matcher="M035", tol=1e-12, ref=-941.660675122609}] +"W.inp" = [{matcher="M035", tol=1e-12, ref=-15283.018032218348}] +"Xe.inp" = [{matcher="M035", tol=1e-12, ref=-5307.534782330825}] +"Yb.inp" = [{matcher="M035", tol=1e-12, ref=-13395.794054369167}] +"Y.inp" = [{matcher="M035", tol=1e-12, ref=-3333.557345854181}] +"Zn.inp" = [{matcher="M035", tol=1e-12, ref=-1699.535304184783}] +"Zr.inp" = [{matcher="M035", tol=1e-12, ref=-3536.662607697585}] +#EOF diff --git a/tests/ATOM/regtest-2/TEST_FILES b/tests/ATOM/regtest-2/TEST_FILES deleted file mode 100644 index e330da1a56..0000000000 --- a/tests/ATOM/regtest-2/TEST_FILES +++ /dev/null @@ -1,50 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. # 35 compares the last total energy in the file -# e.g. # 46 compares final value of Powell optimization -# for details see cp2k/tools/do_regtest -# tests ATOMIC code LSD version -H.inp 35 1e-12 -0.499999999830 -He_1.inp 35 1e-12 -1.399307796698 -He_2.inp 35 1e-12 -1.336212351224 -He_3.inp 35 1e-12 -1.416270865184 -He_5.inp 35 1e-11 -1.408879880895 -F_1.inp 35 1e-12 -24.171954774816 -F_2.inp 35 1e-12 -24.171954774816 -F_3.inp 35 1e-12 -24.171954774816 -F_4.inp 35 1e-12 -23.517790822114 -F_5.inp 35 1e-12 -23.437623684262 -U.inp 35 1e-12 -25598.253318868672 -Ru.inp 46 1e-12 -15.9518066199 -Ru_basis.inp 35 1e-12 -15.951806619855 -Ru_conf.inp 46 1e-12 -15.9897774741 -# -atom_1.inp 35 1e-12 -0.462506882641 -atom_2.inp 35 1e-12 -0.356859139125 -atom_3.inp 35 1e-12 -0.462506882641 -atom_4.inp 35 1e-12 -0.146531730136 -atom_5.inp 35 1e-12 -0.462506882641 -atom_c1.inp 35 1e-12 -0.460470116001 -atom_c2.inp 35 1e-12 -0.348633649362 -atom_c3.inp 35 1e-12 -0.460470116001 -atom_c4.inp 35 1e-12 -0.038182392054 -atom_c5.inp 35 1e-12 -0.460470116001 -# -slater_0.inp 35 1e-12 -2.847630187388 -slater_1.inp 35 1e-12 -526.292493965897 -slater_2.inp 35 7e-13 -24.243036046113001 -slater_3.inp 35 1e-12 -2.838751324071 -slater_4.inp 35 1e-12 8.063992740899 -slater_5.inp 46 1e-06 109583.1142107928 -slater_6.inp 46 4e-04 3762956.0625764877 -slater_7.inp 46 1e-12 -2.8616551305 -slater_8.inp 46 1e-12 -0.1875976021 -slater_9.inp 46 1e-12 -525.7615443522 -slater_10.inp 35 1e-12 -2.841058209720 -# -Hg.inp 35 1e-12 -19601.624766751498 -C.inp 35 1e-12 -37.799871796427 -C_ADMM.inp 35 1e-12 -37.758721798835 -# -C_tpss.inp 35 1e-12 -37.801438870459 -#EOF diff --git a/tests/ATOM/regtest-2/TEST_FILES.toml b/tests/ATOM/regtest-2/TEST_FILES.toml new file mode 100644 index 0000000000..4b37a1284c --- /dev/null +++ b/tests/ATOM/regtest-2/TEST_FILES.toml @@ -0,0 +1,50 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. # 35 compares the last total energy in the file +# e.g. # 46 compares final value of Powell optimization +# for details see cp2k/tools/do_regtest +# tests ATOMIC code LSD version +"H.inp" = [{matcher="M035", tol=1e-12, ref=-0.499999999830}] +"He_1.inp" = [{matcher="M035", tol=1e-12, ref=-1.399307796698}] +"He_2.inp" = [{matcher="M035", tol=1e-12, ref=-1.336212351224}] +"He_3.inp" = [{matcher="M035", tol=1e-12, ref=-1.416270865184}] +"He_5.inp" = [{matcher="M035", tol=1e-11, ref=-1.408879880895}] +"F_1.inp" = [{matcher="M035", tol=1e-12, ref=-24.171954774816}] +"F_2.inp" = [{matcher="M035", tol=1e-12, ref=-24.171954774816}] +"F_3.inp" = [{matcher="M035", tol=1e-12, ref=-24.171954774816}] +"F_4.inp" = [{matcher="M035", tol=1e-12, ref=-23.517790822114}] +"F_5.inp" = [{matcher="M035", tol=1e-12, ref=-23.437623684262}] +"U.inp" = [{matcher="M035", tol=1e-12, ref=-25598.253318868672}] +"Ru.inp" = [{matcher="M046", tol=1e-12, ref=-15.9518066199}] +"Ru_basis.inp" = [{matcher="M035", tol=1e-12, ref=-15.951806619855}] +"Ru_conf.inp" = [{matcher="M046", tol=1e-12, ref=-15.9897774741}] +# +"atom_1.inp" = [{matcher="M035", tol=1e-12, ref=-0.462506882641}] +"atom_2.inp" = [{matcher="M035", tol=1e-12, ref=-0.356859139125}] +"atom_3.inp" = [{matcher="M035", tol=1e-12, ref=-0.462506882641}] +"atom_4.inp" = [{matcher="M035", tol=1e-12, ref=-0.146531730136}] +"atom_5.inp" = [{matcher="M035", tol=1e-12, ref=-0.462506882641}] +"atom_c1.inp" = [{matcher="M035", tol=1e-12, ref=-0.460470116001}] +"atom_c2.inp" = [{matcher="M035", tol=1e-12, ref=-0.348633649362}] +"atom_c3.inp" = [{matcher="M035", tol=1e-12, ref=-0.460470116001}] +"atom_c4.inp" = [{matcher="M035", tol=1e-12, ref=-0.038182392054}] +"atom_c5.inp" = [{matcher="M035", tol=1e-12, ref=-0.460470116001}] +# +"slater_0.inp" = [{matcher="M035", tol=1e-12, ref=-2.847630187388}] +"slater_1.inp" = [{matcher="M035", tol=1e-12, ref=-526.292493965897}] +"slater_2.inp" = [{matcher="M035", tol=7e-13, ref=-24.243036046113001}] +"slater_3.inp" = [{matcher="M035", tol=1e-12, ref=-2.838751324071}] +"slater_4.inp" = [{matcher="M035", tol=1e-12, ref=8.063992740899}] +"slater_5.inp" = [{matcher="M046", tol=1e-06, ref=109583.1142107928}] +"slater_6.inp" = [{matcher="M046", tol=4e-04, ref=3762956.0625764877}] +"slater_7.inp" = [{matcher="M046", tol=1e-12, ref=-2.8616551305}] +"slater_8.inp" = [{matcher="M046", tol=1e-12, ref=-0.1875976021}] +"slater_9.inp" = [{matcher="M046", tol=1e-12, ref=-525.7615443522}] +"slater_10.inp" = [{matcher="M035", tol=1e-12, ref=-2.841058209720}] +# +"Hg.inp" = [{matcher="M035", tol=1e-12, ref=-19601.624766751498}] +"C.inp" = [{matcher="M035", tol=1e-12, ref=-37.799871796427}] +"C_ADMM.inp" = [{matcher="M035", tol=1e-12, ref=-37.758721798835}] +# +"C_tpss.inp" = [{matcher="M035", tol=1e-12, ref=-37.801438870459}] +#EOF diff --git a/tests/ATOM/regtest-libxc/TEST_FILES b/tests/ATOM/regtest-libxc/TEST_FILES.toml similarity index 64% rename from tests/ATOM/regtest-libxc/TEST_FILES rename to tests/ATOM/regtest-libxc/TEST_FILES.toml index 19436aa001..d93cfcd775 100644 --- a/tests/ATOM/regtest-libxc/TEST_FILES +++ b/tests/ATOM/regtest-libxc/TEST_FILES.toml @@ -4,6 +4,6 @@ # e.g. # 46 compares final value of Powell optimization # for details see cp2k/tools/do_regtest # tests ATOMIC code LSD version -He_4.inp 35 1e-12 -1.344281337758 -C_tpss_libxc.inp 35 1e-12 -37.642908568791 +"He_4.inp" = [{matcher="M035", tol=1e-12, ref=-1.344281337758}] +"C_tpss_libxc.inp" = [{matcher="M035", tol=1e-12, ref=-37.642908568791}] #EOF diff --git a/tests/ATOM/regtest-pseudo/TEST_FILES b/tests/ATOM/regtest-pseudo/TEST_FILES deleted file mode 100644 index 4a7cf21f53..0000000000 --- a/tests/ATOM/regtest-pseudo/TEST_FILES +++ /dev/null @@ -1,25 +0,0 @@ -C-HF-q4.inp 56 1.e-06 7.4541227593 -C-HF-q4-semi.inp 56 1.e-06 7.4532330859 -C-rsPBE-q4-semi.inp 56 1.e-06 7.3738759429 -C-rsPBE-q4-num.inp 56 1.e-06 7.3738759652 -C-rsPBE-q4-num-herm.inp 56 1.e-06 7.3738760034 -H-B3LYP-q1.inp 56 4.e-07 2.5428630897 -O-B97-q6.inp 56 1.e-06 30.4819187720 -O-PBE0-q6.inp 56 1e-06 2038.8603433324 -O_KG.inp 61 5e-04 0.9385713054E-01 -C_nlcc_1.inp 35 1.e-12 -6.841350380260 -C_nlcc_2.inp 35 1.e-12 -6.886838336582 -C_nlcc_3.inp 61 5.e-03 21.5230740778 -C_nlcc_4.inp 61 5.e-05 1463.2383432490 -upf1.inp 35 1.e-12 -5.352864657647 -upf2.inp 35 1.e-12 -5.363886120380 -ecp1.inp 35 1.e-12 -5.362932801634 -ecp2.inp 35 1.e-12 -5.362932801634 -ecp3.inp 35 1.e-12 -14.882766372379 -C_basis1.inp 35 1.e-12 -37.747721651890 -C_basis2.inp 35 1.e-12 -37.728835366125 -C_basis3.inp 35 1.e-12 -13.923782735900 -C_grb.inp 35 1.e-12 -5.360945665362 -C_grb2.inp 35 1.e-12 -5.360945665362 -Li_NLCC.inp 61 1.e-12 0.5527955347 -#EOF diff --git a/tests/ATOM/regtest-pseudo/TEST_FILES.toml b/tests/ATOM/regtest-pseudo/TEST_FILES.toml new file mode 100644 index 0000000000..f495a74153 --- /dev/null +++ b/tests/ATOM/regtest-pseudo/TEST_FILES.toml @@ -0,0 +1,25 @@ +"C-HF-q4.inp" = [{matcher="M056", tol=1e-06, ref=7.4541227593}] +"C-HF-q4-semi.inp" = [{matcher="M056", tol=1e-06, ref=7.4532330859}] +"C-rsPBE-q4-semi.inp" = [{matcher="M056", tol=1e-06, ref=7.3738759429}] +"C-rsPBE-q4-num.inp" = [{matcher="M056", tol=1e-06, ref=7.3738759652}] +"C-rsPBE-q4-num-herm.inp" = [{matcher="M056", tol=1e-06, ref=7.3738760034}] +"H-B3LYP-q1.inp" = [{matcher="M056", tol=4e-07, ref=2.5428630897}] +"O-B97-q6.inp" = [{matcher="M056", tol=1e-06, ref=30.4819187720}] +"O-PBE0-q6.inp" = [{matcher="M056", tol=1e-06, ref=2038.8603433324}] +"O_KG.inp" = [{matcher="M061", tol=5e-04, ref=0.9385713054E-01}] +"C_nlcc_1.inp" = [{matcher="M035", tol=1e-12, ref=-6.841350380260}] +"C_nlcc_2.inp" = [{matcher="M035", tol=1e-12, ref=-6.886838336582}] +"C_nlcc_3.inp" = [{matcher="M061", tol=5e-03, ref=21.5230740778}] +"C_nlcc_4.inp" = [{matcher="M061", tol=5e-05, ref=1463.2383432490}] +"upf1.inp" = [{matcher="M035", tol=1e-12, ref=-5.352864657647}] +"upf2.inp" = [{matcher="M035", tol=1e-12, ref=-5.363886120380}] +"ecp1.inp" = [{matcher="M035", tol=1e-12, ref=-5.362932801634}] +"ecp2.inp" = [{matcher="M035", tol=1e-12, ref=-5.362932801634}] +"ecp3.inp" = [{matcher="M035", tol=1e-12, ref=-14.882766372379}] +"C_basis1.inp" = [{matcher="M035", tol=1e-12, ref=-37.747721651890}] +"C_basis2.inp" = [{matcher="M035", tol=1e-12, ref=-37.728835366125}] +"C_basis3.inp" = [{matcher="M035", tol=1e-12, ref=-13.923782735900}] +"C_grb.inp" = [{matcher="M035", tol=1e-12, ref=-5.360945665362}] +"C_grb2.inp" = [{matcher="M035", tol=1e-12, ref=-5.360945665362}] +"Li_NLCC.inp" = [{matcher="M061", tol=1e-12, ref=0.5527955347}] +#EOF diff --git a/tests/DFTB/regtest-debug/TEST_FILES b/tests/DFTB/regtest-debug/TEST_FILES deleted file mode 100644 index f8ea2b46b5..0000000000 --- a/tests/DFTB/regtest-debug/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -ch2o_t01.inp 86 1.0E-12 0.712276774819E+00 -ch2o_t02.inp 86 1.0E-12 0.712276774819E+00 -ch2o_t03.inp 86 1.0E-12 0.755534217819E+00 -ch2o_t04.inp 86 1.0E-12 0.718756134707E+00 -#EOF diff --git a/tests/DFTB/regtest-debug/TEST_FILES.toml b/tests/DFTB/regtest-debug/TEST_FILES.toml new file mode 100644 index 0000000000..06fc0960e2 --- /dev/null +++ b/tests/DFTB/regtest-debug/TEST_FILES.toml @@ -0,0 +1,10 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"ch2o_t01.inp" = [{matcher="M086", tol=1.0E-12, ref=0.712276774819E+00}] +"ch2o_t02.inp" = [{matcher="M086", tol=1.0E-12, ref=0.712276774819E+00}] +"ch2o_t03.inp" = [{matcher="M086", tol=1.0E-12, ref=0.755534217819E+00}] +"ch2o_t04.inp" = [{matcher="M086", tol=1.0E-12, ref=0.718756134707E+00}] +#EOF diff --git a/tests/DFTB/regtest-nonscc/TEST_FILES b/tests/DFTB/regtest-nonscc/TEST_FILES deleted file mode 100644 index def60f1b41..0000000000 --- a/tests/DFTB/regtest-nonscc/TEST_FILES +++ /dev/null @@ -1,30 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -ch2o-1.inp 1 1.0E-14 -5.82072731467941 -ch2o-2.inp 1 1.0E-14 -5.82159061359821 -ch2o-3.inp 1 1.0E-14 -5.81373413468792 -ch2o-r.inp 1 1.0E-14 -5.81373413468792 -h2-1.inp 1 1.0E-14 -0.70875565358819 -h2-2.inp 1 1.0E-14 -0.70875565358819 -h2-3.inp 1 1.0E-14 -0.70875565358819 -h2-4.inp 1 3e-14 -0.71042952969308004 -h2o-32_1.inp 1 6e-13 -131.08636939008761 -h2o-32_2.inp 1 4e-13 -131.07999691054360 -h2o-32_3.inp 1 9e-14 -131.07520911566399 -h2o-32_4.inp 1 2e-13 -131.07520911521166 -MoS.inp 1 1.0E-14 -2.99616182900092 -n2.inp 1 1.0E-14 -4.86560729574766 -s2.inp 1 1.0E-14 -4.83731808711857 -# atomic properties -ch2o_atprop.inp 1 1.0E-14 -5.81281420275335 -MoS_atprop.inp 1 1.0E-14 -2.99616182900092 -h2o-32_atprop.inp 1 6e-13 -131.08636939008761 -# -co2_1.inp 1 1.0E-14 -8.55586246566686 -co2_2.inp 1 1.0E-14 -8.55586246566686 -co2_3.inp 1 1.0E-14 -8.55586246566686 -# -si_kp1.inp 1 1.0E-13 -10.06358203475393 -si_kp2.inp 0 -#EOF diff --git a/tests/DFTB/regtest-nonscc/TEST_FILES.toml b/tests/DFTB/regtest-nonscc/TEST_FILES.toml new file mode 100644 index 0000000000..8986dc7018 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/TEST_FILES.toml @@ -0,0 +1,30 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"ch2o-1.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.82072731467941}] +"ch2o-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.82159061359821}] +"ch2o-3.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.81373413468792}] +"ch2o-r.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.81373413468792}] +"h2-1.inp" = [{matcher="M001", tol=1.0E-14, ref=-0.70875565358819}] +"h2-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-0.70875565358819}] +"h2-3.inp" = [{matcher="M001", tol=1.0E-14, ref=-0.70875565358819}] +"h2-4.inp" = [{matcher="M001", tol=3e-14, ref=-0.71042952969308004}] +"h2o-32_1.inp" = [{matcher="M001", tol=6e-13, ref=-131.08636939008761}] +"h2o-32_2.inp" = [{matcher="M001", tol=4e-13, ref=-131.07999691054360}] +"h2o-32_3.inp" = [{matcher="M001", tol=9e-14, ref=-131.07520911566399}] +"h2o-32_4.inp" = [{matcher="M001", tol=2e-13, ref=-131.07520911521166}] +"MoS.inp" = [{matcher="M001", tol=1.0E-14, ref=-2.99616182900092}] +"n2.inp" = [{matcher="M001", tol=1.0E-14, ref=-4.86560729574766}] +"s2.inp" = [{matcher="M001", tol=1.0E-14, ref=-4.83731808711857}] +# atomic properties +"ch2o_atprop.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.81281420275335}] +"MoS_atprop.inp" = [{matcher="M001", tol=1.0E-14, ref=-2.99616182900092}] +"h2o-32_atprop.inp" = [{matcher="M001", tol=6e-13, ref=-131.08636939008761}] +# +"co2_1.inp" = [{matcher="M001", tol=1.0E-14, ref=-8.55586246566686}] +"co2_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-8.55586246566686}] +"co2_3.inp" = [{matcher="M001", tol=1.0E-14, ref=-8.55586246566686}] +# +"si_kp1.inp" = [{matcher="M001", tol=1.0E-13, ref=-10.06358203475393}] +"si_kp2.inp" = [] +#EOF diff --git a/tests/DFTB/regtest-scc-2/TEST_FILES b/tests/DFTB/regtest-scc-2/TEST_FILES deleted file mode 100644 index cbc7f2cf20..0000000000 --- a/tests/DFTB/regtest-scc-2/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -base1.inp 1 5e-12 -4.08612338013299 -base2.inp 1 5e-12 -4.08612338013299 -base3.inp 1 5e-12 -4.08520460432732 -str1.inp 1 5e-12 -4.08612900850098 -str2.inp 1 5e-12 -32.67545045484238 -str3.inp 1 5e-12 -4.08521609759106 -#EOF diff --git a/tests/DFTB/regtest-scc-2/TEST_FILES.toml b/tests/DFTB/regtest-scc-2/TEST_FILES.toml new file mode 100644 index 0000000000..1e137e25c0 --- /dev/null +++ b/tests/DFTB/regtest-scc-2/TEST_FILES.toml @@ -0,0 +1,10 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"base1.inp" = [{matcher="M001", tol=5e-12, ref=-4.08612338013299}] +"base2.inp" = [{matcher="M001", tol=5e-12, ref=-4.08612338013299}] +"base3.inp" = [{matcher="M001", tol=5e-12, ref=-4.08520460432732}] +"str1.inp" = [{matcher="M001", tol=5e-12, ref=-4.08612900850098}] +"str2.inp" = [{matcher="M001", tol=5e-12, ref=-32.67545045484238}] +"str3.inp" = [{matcher="M001", tol=5e-12, ref=-4.08521609759106}] +#EOF diff --git a/tests/DFTB/regtest-scc/TEST_FILES b/tests/DFTB/regtest-scc/TEST_FILES deleted file mode 100644 index 47c73e904b..0000000000 --- a/tests/DFTB/regtest-scc/TEST_FILES +++ /dev/null @@ -1,58 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -ch2o-1.inp 1 1.0E-14 -5.76250962732554 -# not yet implemented -# isolated system.. -ch2o-2.inp 1 1.0E-14 -5.75087368892706 -ch2o-3.inp 1 1.0E-14 -5.75463060809440 -H+.inp 1 1.0E-14 0.23499952945092 -ch2o-4.inp 1 3e-14 -5.75087369849484 -ch2o-5.inp 1 6e-14 -5.75463063389089 -ch2o.inp 1 1.0E-14 -5.75087391751536 -ch2o-r.inp 1 1.0E-14 -5.75087391754637 -ch2o-p.inp 1 1.0E-14 -5.75087391754637 -co.inp 1 1.0E-14 -5.04980895105760 -h2o-1.inp 1 4e-09 -130.55701170331295 -h2o-2.inp 1 3e-09 -130.54671457542995 -h2o-3.inp 1 1e-08 -130.53135429262704 -h2o-4.inp 1 3e-09 -130.55701202522684 -h2o.inp 1 4e-09 -130.41378146312945 -h2o_hb_corr.inp 1 1.0E-14 -12.22019537999129 -ch2o-ot1.inp 1 2e-14 -5.7581776065727297 -ch2o-ot2.inp 1 1.0E-14 -5.60300975790435 -ch2o-ot3.inp 1 1.0E-14 -5.74238713882779 -ch2o-ot4.inp 1 1.0E-14 -5.71482283252281 -ch2o-ot6.inp 1 1.0E-14 -5.72519022607777 -# bug fix for neighborlists -h2o-5.inp 1 4e-09 -130.55701170331295 -# first check for LSD -test-lsd.inp 1 4e-14 -5.75878702495205 -# atomic properties -fa_atprop.inp 1 1.0E-14 -5.75463073188988 -fa2_atprop.inp 1 1.0E-14 -5.75087391754637 -h2o_atprop.inp 1 5e-09 -130.55609410509899 -# MD properties -h2o_md.inp 1 5e-09 -130.43511524831297 -# Ehrenfest and RTP -h2o_emd.inp 1 1.0E-11 -4.06522754240490 -h2o_rtp.inp 1 1.0E-14 -4.06552855730937 -c2h2_emd_mix.inp 1 5e-11 -3.91584441819893 -# HB correction parameter -h2o_hb_corr_1.inp 1 1.0E-14 -12.22019537999129 -h2o_hb_corr_2.inp 1 1.0E-14 -12.22963138587384 -# Dispersion -h2o_disp1.inp 1 4e-09 -130.41378146312945 -h2o_disp2.inp 1 4e-09 -130.75835628011220 -h2o_disp3.inp 1 3e-09 -130.76542980403056 -# DFTB3 -h2o-6.inp 1 4e-09 -131.25337238175840 -h2o-7.inp 1 2e-08 -131.26536755467674 -# Properties stress -h2o-atprop1.inp 1 4e-09 -130.77763673429416 -h2o-atprop2.inp 1 2e-08 -131.68099550861825 -h2o-atprop3.inp 1 2e-08 -131.33465894123017 -# -c_kp1.inp 1 1.0E-14 -13.76936385283589 -c_kp2.inp 1 7e-14 -13.76786045921772 -#EOF diff --git a/tests/DFTB/regtest-scc/TEST_FILES.toml b/tests/DFTB/regtest-scc/TEST_FILES.toml new file mode 100644 index 0000000000..a58a76f3ba --- /dev/null +++ b/tests/DFTB/regtest-scc/TEST_FILES.toml @@ -0,0 +1,58 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"ch2o-1.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.76250962732554}] +# not yet implemented +# isolated system.. +"ch2o-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75087368892706}] +"ch2o-3.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75463060809440}] +"H+.inp" = [{matcher="M001", tol=1.0E-14, ref=0.23499952945092}] +"ch2o-4.inp" = [{matcher="M001", tol=3e-14, ref=-5.75087369849484}] +"ch2o-5.inp" = [{matcher="M001", tol=6e-14, ref=-5.75463063389089}] +"ch2o.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75087391751536}] +"ch2o-r.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75087391754637}] +"ch2o-p.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75087391754637}] +"co.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.04980895105760}] +"h2o-1.inp" = [{matcher="M001", tol=4e-09, ref=-130.55701170331295}] +"h2o-2.inp" = [{matcher="M001", tol=3e-09, ref=-130.54671457542995}] +"h2o-3.inp" = [{matcher="M001", tol=1e-08, ref=-130.53135429262704}] +"h2o-4.inp" = [{matcher="M001", tol=3e-09, ref=-130.55701202522684}] +"h2o.inp" = [{matcher="M001", tol=4e-09, ref=-130.41378146312945}] +"h2o_hb_corr.inp" = [{matcher="M001", tol=1.0E-14, ref=-12.22019537999129}] +"ch2o-ot1.inp" = [{matcher="M001", tol=2e-14, ref=-5.7581776065727297}] +"ch2o-ot2.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.60300975790435}] +"ch2o-ot3.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.74238713882779}] +"ch2o-ot4.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.71482283252281}] +"ch2o-ot6.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.72519022607777}] +# bug fix for neighborlists +"h2o-5.inp" = [{matcher="M001", tol=4e-09, ref=-130.55701170331295}] +# first check for LSD +"test-lsd.inp" = [{matcher="M001", tol=4e-14, ref=-5.75878702495205}] +# atomic properties +"fa_atprop.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75463073188988}] +"fa2_atprop.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75087391754637}] +"h2o_atprop.inp" = [{matcher="M001", tol=5e-09, ref=-130.55609410509899}] +# MD properties +"h2o_md.inp" = [{matcher="M001", tol=5e-09, ref=-130.43511524831297}] +# Ehrenfest and RTP +"h2o_emd.inp" = [{matcher="M001", tol=1.0E-11, ref=-4.06522754240490}] +"h2o_rtp.inp" = [{matcher="M001", tol=1.0E-14, ref=-4.06552855730937}] +"c2h2_emd_mix.inp" = [{matcher="M001", tol=5e-11, ref=-3.91584441819893}] +# HB correction parameter +"h2o_hb_corr_1.inp" = [{matcher="M001", tol=1.0E-14, ref=-12.22019537999129}] +"h2o_hb_corr_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-12.22963138587384}] +# Dispersion +"h2o_disp1.inp" = [{matcher="M001", tol=4e-09, ref=-130.41378146312945}] +"h2o_disp2.inp" = [{matcher="M001", tol=4e-09, ref=-130.75835628011220}] +"h2o_disp3.inp" = [{matcher="M001", tol=3e-09, ref=-130.76542980403056}] +# DFTB3 +"h2o-6.inp" = [{matcher="M001", tol=4e-09, ref=-131.25337238175840}] +"h2o-7.inp" = [{matcher="M001", tol=2e-08, ref=-131.26536755467674}] +# Properties stress +"h2o-atprop1.inp" = [{matcher="M001", tol=4e-09, ref=-130.77763673429416}] +"h2o-atprop2.inp" = [{matcher="M001", tol=2e-08, ref=-131.68099550861825}] +"h2o-atprop3.inp" = [{matcher="M001", tol=2e-08, ref=-131.33465894123017}] +# +"c_kp1.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.76936385283589}] +"c_kp2.inp" = [{matcher="M001", tol=7e-14, ref=-13.76786045921772}] +#EOF diff --git a/tests/DFTB/regtest-vdw/TEST_FILES b/tests/DFTB/regtest-vdw/TEST_FILES deleted file mode 100644 index bcd62242fa..0000000000 --- a/tests/DFTB/regtest-vdw/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -tb_uff.inp 1 1.0E-14 -5.75463073188988 -tb_d3.inp 1 1.0E-14 -5.76288772623661 -tb_d3bj.inp 1 1.0E-14 -5.76508211988679 -tb_d2.inp 1 1.0E-14 -5.85163052938608 -#EOF diff --git a/tests/DFTB/regtest-vdw/TEST_FILES.toml b/tests/DFTB/regtest-vdw/TEST_FILES.toml new file mode 100644 index 0000000000..8d80dbc5f9 --- /dev/null +++ b/tests/DFTB/regtest-vdw/TEST_FILES.toml @@ -0,0 +1,8 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"tb_uff.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75463073188988}] +"tb_d3.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.76288772623661}] +"tb_d3bj.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.76508211988679}] +"tb_d2.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.85163052938608}] +#EOF diff --git a/tests/FARMING/regtest-1/TEST_FILES b/tests/FARMING/regtest-1/TEST_FILES deleted file mode 100644 index dd0725adc2..0000000000 --- a/tests/FARMING/regtest-1/TEST_FILES +++ /dev/null @@ -1,15 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -farming-1.inp 0 -farming-2.inp 0 -farming-3.inp 0 -farming-4.inp 0 -farming-5.inp 0 -farming-6.inp 0 -farming-7.inp 0 -farming-8.inp 0 -farming-9.inp 0 -#EOF diff --git a/tests/FARMING/regtest-1/TEST_FILES.toml b/tests/FARMING/regtest-1/TEST_FILES.toml new file mode 100644 index 0000000000..d06cbd153e --- /dev/null +++ b/tests/FARMING/regtest-1/TEST_FILES.toml @@ -0,0 +1,15 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"farming-1.inp" = [] +"farming-2.inp" = [] +"farming-3.inp" = [] +"farming-4.inp" = [] +"farming-5.inp" = [] +"farming-6.inp" = [] +"farming-7.inp" = [] +"farming-8.inp" = [] +"farming-9.inp" = [] +#EOF diff --git a/tests/FARMING/regtest-2/TEST_FILES b/tests/FARMING/regtest-2/TEST_FILES.toml similarity index 84% rename from tests/FARMING/regtest-2/TEST_FILES rename to tests/FARMING/regtest-2/TEST_FILES.toml index 5c8480add8..c45d39c67b 100644 --- a/tests/FARMING/regtest-2/TEST_FILES +++ b/tests/FARMING/regtest-2/TEST_FILES.toml @@ -3,5 +3,5 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -farming-1.inp 0 +"farming-1.inp" = [] #EOF diff --git a/tests/FE/regtest-1/TEST_FILES b/tests/FE/regtest-1/TEST_FILES.toml similarity index 51% rename from tests/FE/regtest-1/TEST_FILES rename to tests/FE/regtest-1/TEST_FILES.toml index c85acde3b9..3a51a87789 100644 --- a/tests/FE/regtest-1/TEST_FILES +++ b/tests/FE/regtest-1/TEST_FILES.toml @@ -4,7 +4,7 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -Solv_alch_chng.inp 2 1.0E-14 -0.736767743388E+01 -Solv_alch_chng_dist.inp 2 1.0E-14 -0.736767743388E+01 -Solv_alch_chng_simpl.inp 2 1.0E-14 -0.736767743388E+01 +"Solv_alch_chng.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.736767743388E+01}] +"Solv_alch_chng_dist.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.736767743388E+01}] +"Solv_alch_chng_simpl.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.736767743388E+01}] #EOF diff --git a/tests/FE/regtest-2/TEST_FILES b/tests/FE/regtest-2/TEST_FILES.toml similarity index 76% rename from tests/FE/regtest-2/TEST_FILES rename to tests/FE/regtest-2/TEST_FILES.toml index 9d3ff76ffa..81fd520fb8 100644 --- a/tests/FE/regtest-2/TEST_FILES +++ b/tests/FE/regtest-2/TEST_FILES.toml @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -Solv_alch_chng.inp 2 1.0E-14 -0.732003926645E+01 +"Solv_alch_chng.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.732003926645E+01}] #EOF diff --git a/tests/FE/regtest-3/TEST_FILES b/tests/FE/regtest-3/TEST_FILES.toml similarity index 61% rename from tests/FE/regtest-3/TEST_FILES rename to tests/FE/regtest-3/TEST_FILES.toml index 760b5b3c13..b137c53369 100644 --- a/tests/FE/regtest-3/TEST_FILES +++ b/tests/FE/regtest-3/TEST_FILES.toml @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -Solv_alch_chng.inp 2 1.0E-14 -0.729721409708E+01 -Solv_alch_chng_res.inp 2 1.0E-14 -0.714137181196E+01 +"Solv_alch_chng.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.729721409708E+01}] +"Solv_alch_chng_res.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.714137181196E+01}] #EOF diff --git a/tests/Fist/regtest-1-1/TEST_FILES b/tests/Fist/regtest-1-1/TEST_FILES deleted file mode 100644 index d3b3fa59ae..0000000000 --- a/tests/Fist/regtest-1-1/TEST_FILES +++ /dev/null @@ -1,32 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -# EIP -Si_1000.inp 2 1.0E-14 -0.170183162315E+03 -# CHARMM INTRA Forces Test -pot_input.inp 2 1.0E-14 0.427871243040E-01 -pot_bond.inp 2 1.0E-14 0.183201063777E-01 -pot_bend.inp 2 1.0E-14 0.639901811696E-02 -pot_ub.inp 2 1.0E-14 0.0029592597340700002 -pot_tor.inp 2 1.0E-14 0.118778830725E-01 -pot_onfo.inp 2 1.0E-14 -1.35101556757e-05 -pot_onfo_elec.inp 2 1.0E-14 -1.35101556757e-05 -# EWALD test -gmax.inp 2 1.0E-14 -0.108299222629E+01 -# -# Example system test -argon_wildcard.inp 2 1.0E-14 -0.209634929499E+00 -argon_muc.inp 2 1.0E-14 -0.417066334171E+00 -argon_muc-r.inp 2 1.0E-14 -0.419092358902E+00 -argon.inp 2 1.0E-14 -0.211229963864E+00 -argon_npt.inp 2 1.0E-14 -0.205974024480E+00 -water_1.inp 2 1.0E-14 0.374760458659E-02 -water_1_res_1.inp 2 1.0E-14 0.280676726224E-02 -water_1_res_2.inp 2 1.0E-14 0.906352439916E-02 -water_1_res_3.inp 2 1.0E-14 0.801094550498E-02 -water_2.inp 2 1.0E-14 0.268336530288E-02 -water_2_rescaleF.inp 2 1.0E-14 0.938701018854E+00 -#EOF diff --git a/tests/Fist/regtest-1-1/TEST_FILES.toml b/tests/Fist/regtest-1-1/TEST_FILES.toml new file mode 100644 index 0000000000..b673e72a1c --- /dev/null +++ b/tests/Fist/regtest-1-1/TEST_FILES.toml @@ -0,0 +1,32 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +# EIP +"Si_1000.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.170183162315E+03}] +# CHARMM INTRA Forces Test +"pot_input.inp" = [{matcher="M002", tol=1.0E-14, ref=0.427871243040E-01}] +"pot_bond.inp" = [{matcher="M002", tol=1.0E-14, ref=0.183201063777E-01}] +"pot_bend.inp" = [{matcher="M002", tol=1.0E-14, ref=0.639901811696E-02}] +"pot_ub.inp" = [{matcher="M002", tol=1.0E-14, ref=0.0029592597340700002}] +"pot_tor.inp" = [{matcher="M002", tol=1.0E-14, ref=0.118778830725E-01}] +"pot_onfo.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.35101556757e-05}] +"pot_onfo_elec.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.35101556757e-05}] +# EWALD test +"gmax.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.108299222629E+01}] +# +# Example system test +"argon_wildcard.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.209634929499E+00}] +"argon_muc.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.417066334171E+00}] +"argon_muc-r.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.419092358902E+00}] +"argon.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.211229963864E+00}] +"argon_npt.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.205974024480E+00}] +"water_1.inp" = [{matcher="M002", tol=1.0E-14, ref=0.374760458659E-02}] +"water_1_res_1.inp" = [{matcher="M002", tol=1.0E-14, ref=0.280676726224E-02}] +"water_1_res_2.inp" = [{matcher="M002", tol=1.0E-14, ref=0.906352439916E-02}] +"water_1_res_3.inp" = [{matcher="M002", tol=1.0E-14, ref=0.801094550498E-02}] +"water_2.inp" = [{matcher="M002", tol=1.0E-14, ref=0.268336530288E-02}] +"water_2_rescaleF.inp" = [{matcher="M002", tol=1.0E-14, ref=0.938701018854E+00}] +#EOF diff --git a/tests/Fist/regtest-1-2/TEST_FILES b/tests/Fist/regtest-1-2/TEST_FILES deleted file mode 100644 index c3d29c4337..0000000000 --- a/tests/Fist/regtest-1-2/TEST_FILES +++ /dev/null @@ -1,34 +0,0 @@ -water_3.inp 2 1.0E-14 0.247694666375E-02 -water_3_g3x3.inp 2 1.0E-14 -0.146091283588E-03 -water_3_dist.inp 2 1.0E-14 -0.146090953012E-03 -water32_hbonds_2.inp 2 1.0E-14 -0.110790662421E+01 -water_hbonds_dist.inp 2 3e-12 0.757996144597E-04 -ethene.inp 2 1e-09 0.0030019318123999999 -butane.inp 2 1.0E-14 0.046591311736799999 -deca_ala.inp 2 1.0E-14 -1.0361509045299999 -deca_ala2.inp 2 1.0E-14 -1.03614456435 -deca_ala2_xyz.inp 2 1.0E-14 -1.0113891018700001 -deca_ala2_xyz_pdb.inp 2 1.0E-14 -1.0263837188 -deca_ala3.inp 2 1.0E-14 -1.0361509045299999 -deca_ala_reftraj.inp 2 1.0E-14 -1.0361509045299999 -deca_ala4.inp 2 2e-12 -1.04188113936 -deca_ala_reftraj2.inp 2 2e-12 -1.04188113933 -deca_ala_reftraj2_deprecated.inp 2 2e-12 -1.04188113933 -deca_ala_reftraj3.inp 2 1.0E-14 -1.0415155385499999 -deca_ala_reftraj3_deprecated.inp 2 1.0E-14 -1.0415155385499999 -deca_ala5.inp 2 1.0E-14 -0.96264611636700004 -h2po4.inp 2 1.0E-14 -0.793833783008E+01 -#MOL_SET -multi_psf.inp 2 1.0E-14 -0.379512460146E+01 -multi_frag.inp 2 1.0E-14 -0.417322869047E+01 -multi_frag_check.inp 2 1.0E-14 -0.417322869047E+01 -#only internal force field -deca_ala_intern.inp 2 1.0E-14 0.15279914286599999 -water_intern.inp 2 1.0E-14 0.326709021725E-02 -#integrators for shocks -argon_msst.inp 2 3e-11 0.400621469680E+03 -argon_msst_damped.inp 2 3e-11 0.393987889378E+03 -h2.inp 7 1.0E-14 0.0031286159 -# parser test -h2_parse.inp 7 1.0E-14 0.0031286159 -#EOF diff --git a/tests/Fist/regtest-1-2/TEST_FILES.toml b/tests/Fist/regtest-1-2/TEST_FILES.toml new file mode 100644 index 0000000000..7e31c2fc65 --- /dev/null +++ b/tests/Fist/regtest-1-2/TEST_FILES.toml @@ -0,0 +1,34 @@ +"water_3.inp" = [{matcher="M002", tol=1.0E-14, ref=0.247694666375E-02}] +"water_3_g3x3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.146091283588E-03}] +"water_3_dist.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.146090953012E-03}] +"water32_hbonds_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.110790662421E+01}] +"water_hbonds_dist.inp" = [{matcher="M002", tol=3e-12, ref=0.757996144597E-04}] +"ethene.inp" = [{matcher="M002", tol=1e-09, ref=0.0030019318123999999}] +"butane.inp" = [{matcher="M002", tol=1.0E-14, ref=0.046591311736799999}] +"deca_ala.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.0361509045299999}] +"deca_ala2.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.03614456435}] +"deca_ala2_xyz.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.0113891018700001}] +"deca_ala2_xyz_pdb.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.0263837188}] +"deca_ala3.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.0361509045299999}] +"deca_ala_reftraj.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.0361509045299999}] +"deca_ala4.inp" = [{matcher="M002", tol=2e-12, ref=-1.04188113936}] +"deca_ala_reftraj2.inp" = [{matcher="M002", tol=2e-12, ref=-1.04188113933}] +"deca_ala_reftraj2_deprecated.inp" = [{matcher="M002", tol=2e-12, ref=-1.04188113933}] +"deca_ala_reftraj3.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.0415155385499999}] +"deca_ala_reftraj3_deprecated.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.0415155385499999}] +"deca_ala5.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.96264611636700004}] +"h2po4.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.793833783008E+01}] +#MOL_SET +"multi_psf.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.379512460146E+01}] +"multi_frag.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.417322869047E+01}] +"multi_frag_check.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.417322869047E+01}] +#only internal force field +"deca_ala_intern.inp" = [{matcher="M002", tol=1.0E-14, ref=0.15279914286599999}] +"water_intern.inp" = [{matcher="M002", tol=1.0E-14, ref=0.326709021725E-02}] +#integrators for shocks +"argon_msst.inp" = [{matcher="M002", tol=3e-11, ref=0.400621469680E+03}] +"argon_msst_damped.inp" = [{matcher="M002", tol=3e-11, ref=0.393987889378E+03}] +"h2.inp" = [{matcher="M007", tol=1.0E-14, ref=0.0031286159}] +# parser test +"h2_parse.inp" = [{matcher="M007", tol=1.0E-14, ref=0.0031286159}] +#EOF diff --git a/tests/Fist/regtest-1-3/TEST_FILES b/tests/Fist/regtest-1-3/TEST_FILES deleted file mode 100644 index 8feaa868f3..0000000000 --- a/tests/Fist/regtest-1-3/TEST_FILES +++ /dev/null @@ -1,33 +0,0 @@ -# complex torsion potential -TNF2.inp 7 1.0E-14 -0.0277253995 -TNF2_OPLS.inp 7 1.0E-14 -0.0322667243 -# isolated system -H+.inp 11 3e-11 0.016349647995117 -ef.inp 11 1.0E-14 0.000237442973528 -h2o-32-g3x3-mult.inp 2 1.0E-14 -0.610881161775E+00 -# multipoles -1atom_multipole.inp 11 1.0E-14 0.000000342644949 -multipole_charge.inp 11 1.0E-14 -15.287642442896628 -multipole_charge_check.inp 11 1.0E-14 -15.287641646632421 -multipole_charge2.inp 11 1.0E-14 6.596674009793624 -multipole_charge3.inp 11 1.0E-14 2.733060249900690 -multipole_charge_dipole.inp 11 1.0E-14 -0.075070707584016 -multipole_charge_quadrupole.inp 11 1.0E-14 -0.075069611498002 -multipole_dipole.inp 11 1.0E-14 -0.010818588952921 -multipole_dipole_quadrupole.inp 11 1.0E-14 -0.002019442612467 -multipole_quadrupole.inp 11 1.0E-14 -0.001005395772078 -multipole_zero.inp 11 2.0E-14 0.11389003560341 -# @INCLUDE regtest -deca_ala_include.inp 2 1.0E-14 -1.0361509045299999 -# multipoles forces -multipole_ch_dip.dbg_f.inp 11 1.0E-14 -1.244734914782993 -multipole_ch_dip.dbg_f_real.inp 11 2e-14 -1.2447346538555231 -multipole_ch_dip.dbg_f_rec.inp 11 2e-13 -1.2459294877174329 -multipole_ch_dip_qu.dbg_f.inp 11 1.0E-14 -0.425959838400946 -multipole_ch_qu.dbg_f.inp 11 1.0E-14 -1.023163612537030 -multipole_ch_qu.dbg_f_real.inp 11 3.0E-14 -1.023163702783028 -multipole_ch_qu.dbg_f_rec.inp 11 2e-12 -1.084720514104845 -multipole_charge.dbg_f.inp 11 1.0E-14 -0.448601140084368 -multipole_charge.dbg_f_real.inp 11 8e-14 -0.44554830102055099 -multipole_charge.dbg_f_rec.inp 11 1.0E-14 -0.448621623307337 -#EOF diff --git a/tests/Fist/regtest-1-3/TEST_FILES.toml b/tests/Fist/regtest-1-3/TEST_FILES.toml new file mode 100644 index 0000000000..3423ae3240 --- /dev/null +++ b/tests/Fist/regtest-1-3/TEST_FILES.toml @@ -0,0 +1,33 @@ +# complex torsion potential +"TNF2.inp" = [{matcher="M007", tol=1.0E-14, ref=-0.0277253995}] +"TNF2_OPLS.inp" = [{matcher="M007", tol=1.0E-14, ref=-0.0322667243}] +# isolated system +"H+.inp" = [{matcher="M011", tol=3e-11, ref=0.016349647995117}] +"ef.inp" = [{matcher="M011", tol=1.0E-14, ref=0.000237442973528}] +"h2o-32-g3x3-mult.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.610881161775E+00}] +# multipoles +"1atom_multipole.inp" = [{matcher="M011", tol=1.0E-14, ref=0.000000342644949}] +"multipole_charge.inp" = [{matcher="M011", tol=1.0E-14, ref=-15.287642442896628}] +"multipole_charge_check.inp" = [{matcher="M011", tol=1.0E-14, ref=-15.287641646632421}] +"multipole_charge2.inp" = [{matcher="M011", tol=1.0E-14, ref=6.596674009793624}] +"multipole_charge3.inp" = [{matcher="M011", tol=1.0E-14, ref=2.733060249900690}] +"multipole_charge_dipole.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.075070707584016}] +"multipole_charge_quadrupole.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.075069611498002}] +"multipole_dipole.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.010818588952921}] +"multipole_dipole_quadrupole.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.002019442612467}] +"multipole_quadrupole.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.001005395772078}] +"multipole_zero.inp" = [{matcher="M011", tol=2.0E-14, ref=0.11389003560341}] +# @INCLUDE regtest +"deca_ala_include.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.0361509045299999}] +# multipoles forces +"multipole_ch_dip.dbg_f.inp" = [{matcher="M011", tol=1.0E-14, ref=-1.244734914782993}] +"multipole_ch_dip.dbg_f_real.inp" = [{matcher="M011", tol=2e-14, ref=-1.2447346538555231}] +"multipole_ch_dip.dbg_f_rec.inp" = [{matcher="M011", tol=2e-13, ref=-1.2459294877174329}] +"multipole_ch_dip_qu.dbg_f.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.425959838400946}] +"multipole_ch_qu.dbg_f.inp" = [{matcher="M011", tol=1.0E-14, ref=-1.023163612537030}] +"multipole_ch_qu.dbg_f_real.inp" = [{matcher="M011", tol=3.0E-14, ref=-1.023163702783028}] +"multipole_ch_qu.dbg_f_rec.inp" = [{matcher="M011", tol=2e-12, ref=-1.084720514104845}] +"multipole_charge.dbg_f.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.448601140084368}] +"multipole_charge.dbg_f_real.inp" = [{matcher="M011", tol=8e-14, ref=-0.44554830102055099}] +"multipole_charge.dbg_f_rec.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.448621623307337}] +#EOF diff --git a/tests/Fist/regtest-1-4/TEST_FILES b/tests/Fist/regtest-1-4/TEST_FILES deleted file mode 100644 index 555b76f754..0000000000 --- a/tests/Fist/regtest-1-4/TEST_FILES +++ /dev/null @@ -1,33 +0,0 @@ -multipole_dip_qu.dbg_f.inp 11 9e-14 0.045112539846754 -multipole_dip_qu.dbg_f_real.inp 11 9e-14 0.045112873818485999 -multipole_dip_qu.dbg_f_rec.inp 11 4e-13 -2.0682219291060728 -multipole_dipole.dbg_f.inp 11 1.0E-14 -0.386352316921446 -multipole_dipole.dbg_f_real.inp 11 1.0E-14 -0.386351982869722 -multipole_dipole.dbg_f_rec.inp 11 6e-13 -0.38754686934573401 -multipole_quadrupole.dbg_f.inp 11 1.0E-14 -0.964925621204285 -multipole_quadrupole.dbg_f_real.inp 11 4e-14 -0.964925621217121 -multipole_quadrupole.dbg_f_rec.inp 11 1e-12 -1.0264752856214729 -# -deca_ala_avg2.inp 2 1.0E-14 -1.04640393141 -deca_ala_noavg.inp 2 1.0E-14 -1.0361509045299999 -# multipole stress tensor -multipole_ch_dip.dbg_st.inp 42 1e-02 0.0000000140 -multipole_ch_dip_qu.dbg_st.inp 42 6e-03 3.6300000000000001e-08 -multipole_ch_qu.dbg_st.inp 42 4e-03 5.1399999999999997e-08 -multipole_charge.dbg_st.inp 42 2.0E-03 0.000000001737 -multipole_dip_qu.dbg_st.inp 42 6e-03 0.0000000326 -multipole_dipole.dbg_st.inp 42 1.0E+00 0.0000000107 -multipole_quadrupole.dbg_st.inp 42 7e-03 5.7900000000000002e-08 -# charge array -water_charge_no_array.inp 2 5e-12 -0.00039643674836100002 -water_charge_array.inp 2 5e-12 -0.00039643674836100002 -water_charge_no_array_ewald.inp 2 5e-12 -0.00039649743280699998 -water_charge_array_ewald.inp 2 1e-11 -0.396497432806E-03 -water_charge_no_array_pme.inp 2 5e-12 -0.00039643668510199999 -water_charge_array_pme.inp 2 5e-12 -0.00039643668510199999 -# atomic properties -argon_atprop.inp 2 1.0E-14 -0.211229963864E+00 -water_atprop_spme.inp 2 1.0E-14 0.374760458659E-02 -water_atprop_pme.inp 2 5e-12 0.375555760821E-02 -water_atprop_ewald.inp 2 3.0E-12 0.375664704477E-02 -#EOF diff --git a/tests/Fist/regtest-1-4/TEST_FILES.toml b/tests/Fist/regtest-1-4/TEST_FILES.toml new file mode 100644 index 0000000000..2c4600d0c4 --- /dev/null +++ b/tests/Fist/regtest-1-4/TEST_FILES.toml @@ -0,0 +1,33 @@ +"multipole_dip_qu.dbg_f.inp" = [{matcher="M011", tol=9e-14, ref=0.045112539846754}] +"multipole_dip_qu.dbg_f_real.inp" = [{matcher="M011", tol=9e-14, ref=0.045112873818485999}] +"multipole_dip_qu.dbg_f_rec.inp" = [{matcher="M011", tol=4e-13, ref=-2.0682219291060728}] +"multipole_dipole.dbg_f.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.386352316921446}] +"multipole_dipole.dbg_f_real.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.386351982869722}] +"multipole_dipole.dbg_f_rec.inp" = [{matcher="M011", tol=6e-13, ref=-0.38754686934573401}] +"multipole_quadrupole.dbg_f.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.964925621204285}] +"multipole_quadrupole.dbg_f_real.inp" = [{matcher="M011", tol=4e-14, ref=-0.964925621217121}] +"multipole_quadrupole.dbg_f_rec.inp" = [{matcher="M011", tol=1e-12, ref=-1.0264752856214729}] +# +"deca_ala_avg2.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.04640393141}] +"deca_ala_noavg.inp" = [{matcher="M002", tol=1.0E-14, ref=-1.0361509045299999}] +# multipole stress tensor +"multipole_ch_dip.dbg_st.inp" = [{matcher="M042", tol=1e-02, ref=0.0000000140}] +"multipole_ch_dip_qu.dbg_st.inp" = [{matcher="M042", tol=6e-03, ref=3.6300000000000001e-08}] +"multipole_ch_qu.dbg_st.inp" = [{matcher="M042", tol=4e-03, ref=5.1399999999999997e-08}] +"multipole_charge.dbg_st.inp" = [{matcher="M042", tol=2.0E-03, ref=0.000000001737}] +"multipole_dip_qu.dbg_st.inp" = [{matcher="M042", tol=6e-03, ref=0.0000000326}] +"multipole_dipole.dbg_st.inp" = [{matcher="M042", tol=1.0E+00, ref=0.0000000107}] +"multipole_quadrupole.dbg_st.inp" = [{matcher="M042", tol=7e-03, ref=5.7900000000000002e-08}] +# charge array +"water_charge_no_array.inp" = [{matcher="M002", tol=5e-12, ref=-0.00039643674836100002}] +"water_charge_array.inp" = [{matcher="M002", tol=5e-12, ref=-0.00039643674836100002}] +"water_charge_no_array_ewald.inp" = [{matcher="M002", tol=5e-12, ref=-0.00039649743280699998}] +"water_charge_array_ewald.inp" = [{matcher="M002", tol=1e-11, ref=-0.396497432806E-03}] +"water_charge_no_array_pme.inp" = [{matcher="M002", tol=5e-12, ref=-0.00039643668510199999}] +"water_charge_array_pme.inp" = [{matcher="M002", tol=5e-12, ref=-0.00039643668510199999}] +# atomic properties +"argon_atprop.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.211229963864E+00}] +"water_atprop_spme.inp" = [{matcher="M002", tol=1.0E-14, ref=0.374760458659E-02}] +"water_atprop_pme.inp" = [{matcher="M002", tol=5e-12, ref=0.375555760821E-02}] +"water_atprop_ewald.inp" = [{matcher="M002", tol=3.0E-12, ref=0.375664704477E-02}] +#EOF diff --git a/tests/Fist/regtest-10/TEST_FILES b/tests/Fist/regtest-10/TEST_FILES deleted file mode 100644 index 8a0a4b5226..0000000000 --- a/tests/Fist/regtest-10/TEST_FILES +++ /dev/null @@ -1,23 +0,0 @@ -# ANGULAR VELOCITY -ar3_angvel_zero_000.inp 2 1.0E-14 -0.189300330270E-03 -ar3_angvel_zero_001.inp 2 1.0E-14 -0.281894421237E-03 -ar3_angvel_zero_002.inp 2 1.0E-14 -0.187969911467E-03 -water_2_angvel_zero_000.inp 2 1.0E-14 0.419276310080E-02 -water_2_angvel_zero_001.inp 2 1.0E-14 0.434526284501E-02 -water_2_angvel_zero_002.inp 2 1.0E-14 0.654998307196E-03 -#walls for metadynamics -nh3-meta-0.inp 2 1.0E-14 0.110355972496E+00 -nh3-meta-1.inp 2 1.0E-14 0.239548069118E-01 -nh3-meta-2.inp 2 2e-10 0.0064611945330999999 -nh3-meta-3.inp 2 8e-12 0.256487807803E-02 -nh3-meta-4.inp 2 1e-11 0.015294452581499999 -#new colvar -c60_pl_pl_angl1_restr.inp 2 1.0E-14 -0.148068455776E+02 -c60_pl_pl_angl2_restr.inp 2 1.0E-14 -0.147676373113E+02 -#METADYN LANGEVIN ON COLVARS -c60_meta_lagr.inp 2 1.0E-14 -0.146982914564E+02 -#Reaction path Colvar -2gly_mtd_rp_dp_rmsd.inp 2 2e-11 -0.286918916536E+00 -2gly_mtd_rprmsd.inp 2 5e-11 -0.283975150003 -2gly_mtd_dprmsd.inp 2 7e-12 -0.287254064957E+00 -#EOF diff --git a/tests/Fist/regtest-10/TEST_FILES.toml b/tests/Fist/regtest-10/TEST_FILES.toml new file mode 100644 index 0000000000..789ccbc22b --- /dev/null +++ b/tests/Fist/regtest-10/TEST_FILES.toml @@ -0,0 +1,23 @@ +# ANGULAR VELOCITY +"ar3_angvel_zero_000.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.189300330270E-03}] +"ar3_angvel_zero_001.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.281894421237E-03}] +"ar3_angvel_zero_002.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.187969911467E-03}] +"water_2_angvel_zero_000.inp" = [{matcher="M002", tol=1.0E-14, ref=0.419276310080E-02}] +"water_2_angvel_zero_001.inp" = [{matcher="M002", tol=1.0E-14, ref=0.434526284501E-02}] +"water_2_angvel_zero_002.inp" = [{matcher="M002", tol=1.0E-14, ref=0.654998307196E-03}] +#walls for metadynamics +"nh3-meta-0.inp" = [{matcher="M002", tol=1.0E-14, ref=0.110355972496E+00}] +"nh3-meta-1.inp" = [{matcher="M002", tol=1.0E-14, ref=0.239548069118E-01}] +"nh3-meta-2.inp" = [{matcher="M002", tol=2e-10, ref=0.0064611945330999999}] +"nh3-meta-3.inp" = [{matcher="M002", tol=8e-12, ref=0.256487807803E-02}] +"nh3-meta-4.inp" = [{matcher="M002", tol=1e-11, ref=0.015294452581499999}] +#new colvar +"c60_pl_pl_angl1_restr.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.148068455776E+02}] +"c60_pl_pl_angl2_restr.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.147676373113E+02}] +#METADYN LANGEVIN ON COLVARS +"c60_meta_lagr.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.146982914564E+02}] +#Reaction path Colvar +"2gly_mtd_rp_dp_rmsd.inp" = [{matcher="M002", tol=2e-11, ref=-0.286918916536E+00}] +"2gly_mtd_rprmsd.inp" = [{matcher="M002", tol=5e-11, ref=-0.283975150003}] +"2gly_mtd_dprmsd.inp" = [{matcher="M002", tol=7e-12, ref=-0.287254064957E+00}] +#EOF diff --git a/tests/Fist/regtest-11/TEST_FILES b/tests/Fist/regtest-11/TEST_FILES deleted file mode 100644 index ec1bca75a4..0000000000 --- a/tests/Fist/regtest-11/TEST_FILES +++ /dev/null @@ -1,15 +0,0 @@ -# USER DEFINED REGION -H2O-32_NVT_CSVR_gen1.inp 2 1.0E-14 -0.609208076083E+00 -H2O-32_NVT_CSVR_gen2.inp 2 1.0E-14 -0.532133592588E+00 -H2O-32_NVT_CSVR_gen3.inp 2 1.0E-14 -0.500113893497E+00 -H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0E-14 -0.492823650978E+00 -H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0E-14 -0.509272888286E+00 -H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0E-14 -0.458244617541E+00 -H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0E-14 -0.505086327342E+00 -H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0E-14 -0.448996689945E+00 -H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0E-14 -0.495791635301E+00 -H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0E-14 -0.494111874054E+00 -H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0E-14 -0.484511068410E+00 -H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0E-14 -0.470407397710E+00 -H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0E-14 -0.505086327342E+00 -#EOF diff --git a/tests/Fist/regtest-11/TEST_FILES.toml b/tests/Fist/regtest-11/TEST_FILES.toml new file mode 100644 index 0000000000..c984890000 --- /dev/null +++ b/tests/Fist/regtest-11/TEST_FILES.toml @@ -0,0 +1,15 @@ +# USER DEFINED REGION +"H2O-32_NVT_CSVR_gen1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.609208076083E+00}] +"H2O-32_NVT_CSVR_gen2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.532133592588E+00}] +"H2O-32_NVT_CSVR_gen3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.500113893497E+00}] +"H2O-32_NVT_NOSE_gen_noCNS0.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.492823650978E+00}] +"H2O-32_NVT_CSVR_gen_noCNS1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.509272888286E+00}] +"H2O-32_NVT_CSVR_gen_noCNS1_R.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.458244617541E+00}] +"H2O-32_NVT_CSVR_gen_noCNS2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.505086327342E+00}] +"H2O-32_NVT_CSVR_gen_noCNS2_R.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.448996689945E+00}] +"H2O-32_NVT_NOSE_gen_noCNS1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.495791635301E+00}] +"H2O-32_NVT_NOSE_gen_noCNS1_R.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.494111874054E+00}] +"H2O-32_NVT_NOSE_gen_noCNS2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.484511068410E+00}] +"H2O-32_NVT_NOSE_gen_noCNS2_R.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.470407397710E+00}] +"H2O-32_NVT_CSVR_gen_noCNS3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.505086327342E+00}] +#EOF diff --git a/tests/Fist/regtest-12/TEST_FILES b/tests/Fist/regtest-12/TEST_FILES deleted file mode 100644 index b7ee5180c9..0000000000 --- a/tests/Fist/regtest-12/TEST_FILES +++ /dev/null @@ -1,75 +0,0 @@ -# molname constraints -water_3_dist_2.inp 2 1.0E-14 -0.146090953012E-03 -water_3_dist_3.inp 2 1.0E-14 0.125671951245E-02 -water32_hbonds_3.inp 2 1.0E-14 -0.153983716098E-01 -water32_hbonds_4.inp 2 1.0E-14 -0.306067373566E-01 -water_massive.inp 2 2e-09 -6.4367113013499999 -# applying constraint to the 0 step of MD -water_3_dist_startC.inp 2 7.0E-12 -0.145189973904E-03 -# just keep echo_input alive -acn-3.inp 0 -# Restart of restraints -H2O-fixd-rest.inp 2 1.0E-14 0.270339895452E-02 -H2O-fixd-rest-2.inp 2 1.0E-14 0.113616767819E-02 -H2O-restraint_1.inp 2 1.0E-14 0.302410439733E-02 -H2O-restraint_2.inp 2 1.0E-14 0.549027732099E-02 -# Constrained FIXED_ATOMS + other kinds of constraints -ethene_colv3.inp 2 8e-10 0.0044422066059699996 -nh3_4x6_fixd.inp 2 1.0E-14 -0.614486476805E+00 -water_3_g3x3_fxd.inp 2 1.0E-14 -0.151680542408E-03 -#bug fix for nonbonded14 -test_pair.inp 11 1.0E-14 -0.138093943980071 -test_ub1.inp 11 1.0E-14 3.217393655177664 -test_ub2.inp 11 1.0E-14 2.580760859555949 -mfi.inp 2 1.0E-14 0.433855168086E+00 -# Intermolecular constraints -water_3_dist_inter.inp 2 6e-12 0.313590831335E-02 -water_3_dist_inter2.inp 2 1e-11 -0.00015041643107799999 -water_3_dist_mix.inp 2 1.0E-14 0.237036295788E-02 -# Intermolecular restraints -H2O-constr_1_ext.inp 2 1e-11 -0.215250233163E-04 -H2O-restraint_1_ext.inp 2 1.0E-14 0.302410439733E-02 -nh3_4x6_ext.inp 2 1.0E-14 -0.448911308961E+00 -nh3_r4x6_ext.inp 2 1.0E-14 -0.448319509376E+00 -water_3_g3x3_ext.inp 2 1.0E-14 0.385661810330E-02 -water_3_rg3x3_ext.inp 2 1.0E-14 0.113447756830E-02 -# more mixing -H2OFe-5_75-3.inp 2 1.0E-14 -0.468442186412E+01 -H2OFe-5_75-4.inp 2 1.0E-14 -0.463709905128E+01 -#general mixing -H2OFe-5_75-5.inp 2 1.0E-14 -0.463709905128E+01 -#restart mix_env -H2OFe-5_75-6.inp 2 1.0E-14 -0.484120270229E+01 -#general mapping -H2OFe-5_75-7.inp 2 1.0E-14 -0.506501402353E+01 -#target two different molecule name (same nature) -water_3_dist_2_restr.inp 2 3e-12 0.705966204146E-03 -# check charges of Ti in the dumped topology -interface.inp 2 1.0E-14 -0.582242994901E+00 -# silent in parallel -interface-2.inp 0 -# geo_opt with save_mem.. bug fix -mfi_geo.inp 7 1.0E-14 0.1229559807 -mfi_geo2.inp 7 1.0E-14 0.0119785072 -mfi_geo3.inp 7 1.0E-14 0.0000039863 -# fixed atoms with only partial components -nh3_fixd_x.inp 2 1.0E-14 -0.551955955308E+00 -nh3_fixd_xy.inp 2 1.0E-14 -0.558215902527E+00 -nh3_fixd_y.inp 2 1.0E-14 -0.546765909699E+00 -nh3_fixd_z.inp 2 1.0E-14 -0.558873806830E+00 -#Cell opt -argon_opt_cell.inp 7 2e-04 -0.1961397953 -argon_opt_cell_ks.inp 7 8e-05 -0.19517552769999999 -argon_opt_cell_md.inp 7 1.0E-14 0.1617110873 -Si_tersoff.inp 7 1.0E-14 -4.9278652447 -#initial orthorombic cells under npt_f dynamics -nptf_ortho.inp 2 4e-09 -1.68009364663 -nptf_ortho_screen.inp 2 8e-09 -1.68087079556 -# morse and cubic bonded potentials -bonded-1.inp 2 1.0E-14 0.163326996014E-02 -bonded-2.inp 2 1.0E-14 -0.321706670827E+00 -# Angular legende potential -ch4legendre.inp 11 1.0E-14 0.000337730329915 -# mixed stretch-bend form -bonded-3.inp 2 1.0E-14 0.168535489010E-02 -#EOF diff --git a/tests/Fist/regtest-12/TEST_FILES.toml b/tests/Fist/regtest-12/TEST_FILES.toml new file mode 100644 index 0000000000..dc53a7aae6 --- /dev/null +++ b/tests/Fist/regtest-12/TEST_FILES.toml @@ -0,0 +1,75 @@ +# molname constraints +"water_3_dist_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.146090953012E-03}] +"water_3_dist_3.inp" = [{matcher="M002", tol=1.0E-14, ref=0.125671951245E-02}] +"water32_hbonds_3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.153983716098E-01}] +"water32_hbonds_4.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.306067373566E-01}] +"water_massive.inp" = [{matcher="M002", tol=2e-09, ref=-6.4367113013499999}] +# applying constraint to the 0 step of MD +"water_3_dist_startC.inp" = [{matcher="M002", tol=7.0E-12, ref=-0.145189973904E-03}] +# just keep echo_input alive +"acn-3.inp" = [] +# Restart of restraints +"H2O-fixd-rest.inp" = [{matcher="M002", tol=1.0E-14, ref=0.270339895452E-02}] +"H2O-fixd-rest-2.inp" = [{matcher="M002", tol=1.0E-14, ref=0.113616767819E-02}] +"H2O-restraint_1.inp" = [{matcher="M002", tol=1.0E-14, ref=0.302410439733E-02}] +"H2O-restraint_2.inp" = [{matcher="M002", tol=1.0E-14, ref=0.549027732099E-02}] +# Constrained FIXED_ATOMS + other kinds of constraints +"ethene_colv3.inp" = [{matcher="M002", tol=8e-10, ref=0.0044422066059699996}] +"nh3_4x6_fixd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.614486476805E+00}] +"water_3_g3x3_fxd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.151680542408E-03}] +#bug fix for nonbonded14 +"test_pair.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.138093943980071}] +"test_ub1.inp" = [{matcher="M011", tol=1.0E-14, ref=3.217393655177664}] +"test_ub2.inp" = [{matcher="M011", tol=1.0E-14, ref=2.580760859555949}] +"mfi.inp" = [{matcher="M002", tol=1.0E-14, ref=0.433855168086E+00}] +# Intermolecular constraints +"water_3_dist_inter.inp" = [{matcher="M002", tol=6e-12, ref=0.313590831335E-02}] +"water_3_dist_inter2.inp" = [{matcher="M002", tol=1e-11, ref=-0.00015041643107799999}] +"water_3_dist_mix.inp" = [{matcher="M002", tol=1.0E-14, ref=0.237036295788E-02}] +# Intermolecular restraints +"H2O-constr_1_ext.inp" = [{matcher="M002", tol=1e-11, ref=-0.215250233163E-04}] +"H2O-restraint_1_ext.inp" = [{matcher="M002", tol=1.0E-14, ref=0.302410439733E-02}] +"nh3_4x6_ext.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.448911308961E+00}] +"nh3_r4x6_ext.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.448319509376E+00}] +"water_3_g3x3_ext.inp" = [{matcher="M002", tol=1.0E-14, ref=0.385661810330E-02}] +"water_3_rg3x3_ext.inp" = [{matcher="M002", tol=1.0E-14, ref=0.113447756830E-02}] +# more mixing +"H2OFe-5_75-3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.468442186412E+01}] +"H2OFe-5_75-4.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.463709905128E+01}] +#general mixing +"H2OFe-5_75-5.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.463709905128E+01}] +#restart mix_env +"H2OFe-5_75-6.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.484120270229E+01}] +#general mapping +"H2OFe-5_75-7.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.506501402353E+01}] +#target two different molecule name (same nature) +"water_3_dist_2_restr.inp" = [{matcher="M002", tol=3e-12, ref=0.705966204146E-03}] +# check charges of Ti in the dumped topology +"interface.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.582242994901E+00}] +# silent in parallel +"interface-2.inp" = [] +# geo_opt with save_mem.. bug fix +"mfi_geo.inp" = [{matcher="M007", tol=1.0E-14, ref=0.1229559807}] +"mfi_geo2.inp" = [{matcher="M007", tol=1.0E-14, ref=0.0119785072}] +"mfi_geo3.inp" = [{matcher="M007", tol=1.0E-14, ref=0.0000039863}] +# fixed atoms with only partial components +"nh3_fixd_x.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.551955955308E+00}] +"nh3_fixd_xy.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.558215902527E+00}] +"nh3_fixd_y.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.546765909699E+00}] +"nh3_fixd_z.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.558873806830E+00}] +#Cell opt +"argon_opt_cell.inp" = [{matcher="M007", tol=2e-04, ref=-0.1961397953}] +"argon_opt_cell_ks.inp" = [{matcher="M007", tol=8e-05, ref=-0.19517552769999999}] +"argon_opt_cell_md.inp" = [{matcher="M007", tol=1.0E-14, ref=0.1617110873}] +"Si_tersoff.inp" = [{matcher="M007", tol=1.0E-14, ref=-4.9278652447}] +#initial orthorombic cells under npt_f dynamics +"nptf_ortho.inp" = [{matcher="M002", tol=4e-09, ref=-1.68009364663}] +"nptf_ortho_screen.inp" = [{matcher="M002", tol=8e-09, ref=-1.68087079556}] +# morse and cubic bonded potentials +"bonded-1.inp" = [{matcher="M002", tol=1.0E-14, ref=0.163326996014E-02}] +"bonded-2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.321706670827E+00}] +# Angular legende potential +"ch4legendre.inp" = [{matcher="M011", tol=1.0E-14, ref=0.000337730329915}] +# mixed stretch-bend form +"bonded-3.inp" = [{matcher="M002", tol=1.0E-14, ref=0.168535489010E-02}] +#EOF diff --git a/tests/Fist/regtest-13/TEST_FILES b/tests/Fist/regtest-13/TEST_FILES deleted file mode 100644 index bfdf064641..0000000000 --- a/tests/Fist/regtest-13/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -# multiple_unit_cell with AMBER connectivity -pc-222.inp 2 1.0E-14 -0.176219641248E+02 -check_ex_14.inp 11 1.0E-14 0.005020140884419 -test_ex_14.inp 11 1.0E-14 0.005020140884419 -si_muc_cell_opt.inp 11 1.0E-13 -2.722226045365259 -H2O2_auto_excl.inp 11 1.0E-14 1.344430914415782 -H2O2_topo_excl.inp 11 1.0E-14 1.351188670996930 -SF6_auto_excl.inp 11 1.0E-14 0.036554090374405 -SF6_topo_excl.inp 11 1.0E-14 0.050504879801888 -Pt_1H2O_eam_tersoff.inp 11 1.0E-14 -0.323317211983553 -Si_direct_cell_opt.inp 11 1.0E-13 -20.281318879181363 -Si_direct_cell_opt_sym.inp 11 1.0E-13 -20.281318879182081 -Si_geo_opt_cell_opt.inp 11 1.0E-13 -20.281318879181441 -Si_nosym_hexagonal_abc.inp 11 1.0E-13 -18.375043216682144 -Si_nosym_hexagonal.inp 11 1.0E-13 -18.375043216690411 -Si_sym_hexagonal_gamma_120.inp 11 1.0E-13 -18.375043216681973 -#EOF diff --git a/tests/Fist/regtest-13/TEST_FILES.toml b/tests/Fist/regtest-13/TEST_FILES.toml new file mode 100644 index 0000000000..68451a6f98 --- /dev/null +++ b/tests/Fist/regtest-13/TEST_FILES.toml @@ -0,0 +1,17 @@ +# multiple_unit_cell with AMBER connectivity +"pc-222.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.176219641248E+02}] +"check_ex_14.inp" = [{matcher="M011", tol=1.0E-14, ref=0.005020140884419}] +"test_ex_14.inp" = [{matcher="M011", tol=1.0E-14, ref=0.005020140884419}] +"si_muc_cell_opt.inp" = [{matcher="M011", tol=1.0E-13, ref=-2.722226045365259}] +"H2O2_auto_excl.inp" = [{matcher="M011", tol=1.0E-14, ref=1.344430914415782}] +"H2O2_topo_excl.inp" = [{matcher="M011", tol=1.0E-14, ref=1.351188670996930}] +"SF6_auto_excl.inp" = [{matcher="M011", tol=1.0E-14, ref=0.036554090374405}] +"SF6_topo_excl.inp" = [{matcher="M011", tol=1.0E-14, ref=0.050504879801888}] +"Pt_1H2O_eam_tersoff.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.323317211983553}] +"Si_direct_cell_opt.inp" = [{matcher="M011", tol=1.0E-13, ref=-20.281318879181363}] +"Si_direct_cell_opt_sym.inp" = [{matcher="M011", tol=1.0E-13, ref=-20.281318879182081}] +"Si_geo_opt_cell_opt.inp" = [{matcher="M011", tol=1.0E-13, ref=-20.281318879181441}] +"Si_nosym_hexagonal_abc.inp" = [{matcher="M011", tol=1.0E-13, ref=-18.375043216682144}] +"Si_nosym_hexagonal.inp" = [{matcher="M011", tol=1.0E-13, ref=-18.375043216690411}] +"Si_sym_hexagonal_gamma_120.inp" = [{matcher="M011", tol=1.0E-13, ref=-18.375043216681973}] +#EOF diff --git a/tests/Fist/regtest-14/TEST_FILES b/tests/Fist/regtest-14/TEST_FILES deleted file mode 100644 index 2f67d941f8..0000000000 --- a/tests/Fist/regtest-14/TEST_FILES +++ /dev/null @@ -1,29 +0,0 @@ -# test of gle thermostat -argon-nve.inp 2 1.0E-14 -0.174623742212E+00 -argon-nose.inp 2 1.0E-14 -0.169562375558E+00 -argon-csvr.inp 2 1.0E-14 -0.170032262039E+00 -argon-gle.inp 2 1.0E-14 -0.178882251343E+00 -argon-gle_r.inp 2 2.0E-11 -0.170320310331E+00 -#new FF -water_mm3.inp 11 1.0E-14 0.003534941656640 -#mol_set + amber -lamol.inp 2 1.0E-14 0.808816509404E+00 -#impropers read from input file section -imp_test_11.inp 11 1.0E-14 0.804574647188983 -imp_test_12.inp 11 1.0E-14 0.804574647188983 -imp_test_21.inp 11 1.0E-14 0.804574647188983 -imp_test_22.inp 11 1.0E-14 0.804574647188983 -opbend_test.inp 11 1.0E-14 3.691532536434223 -# new exclusions -11_exvdw_12_exei.inp 11 1.0E-14 1.750198649929873 -11_exvdw_11_exei.inp 11 1.0E-14 -3.230293212724743 -12_exvdw_12_exei.inp 11 1.0E-14 1.313453412771051 -12_exvdw_12_exei_list_1.inp 11 1.0E-14 -3.667038449883563 -12_exvdw_12_exei_list_1_check.inp 11 1.0E-14 -3.667038449883563 -12_exvdw_12_exei_list_2.inp 11 1.0E-14 1.750198649929873 -12_exvdw_12_exei_list_2_c.inp 11 1.0E-14 1.750198649929873 -12_exvdw_12_exei_list_empty.inp 11 1.0E-14 -3.230293212724743 -#fues -H2O-1-fues.inp 11 1.0E-14 0.015367750775911 -ignore.inp 2 1.0E-14 -0.911636536623E-06 -#EOF diff --git a/tests/Fist/regtest-14/TEST_FILES.toml b/tests/Fist/regtest-14/TEST_FILES.toml new file mode 100644 index 0000000000..242a510800 --- /dev/null +++ b/tests/Fist/regtest-14/TEST_FILES.toml @@ -0,0 +1,29 @@ +# test of gle thermostat +"argon-nve.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.174623742212E+00}] +"argon-nose.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.169562375558E+00}] +"argon-csvr.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.170032262039E+00}] +"argon-gle.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.178882251343E+00}] +"argon-gle_r.inp" = [{matcher="M002", tol=2.0E-11, ref=-0.170320310331E+00}] +#new FF +"water_mm3.inp" = [{matcher="M011", tol=1.0E-14, ref=0.003534941656640}] +#mol_set + amber +"lamol.inp" = [{matcher="M002", tol=1.0E-14, ref=0.808816509404E+00}] +#impropers read from input file section +"imp_test_11.inp" = [{matcher="M011", tol=1.0E-14, ref=0.804574647188983}] +"imp_test_12.inp" = [{matcher="M011", tol=1.0E-14, ref=0.804574647188983}] +"imp_test_21.inp" = [{matcher="M011", tol=1.0E-14, ref=0.804574647188983}] +"imp_test_22.inp" = [{matcher="M011", tol=1.0E-14, ref=0.804574647188983}] +"opbend_test.inp" = [{matcher="M011", tol=1.0E-14, ref=3.691532536434223}] +# new exclusions +"11_exvdw_12_exei.inp" = [{matcher="M011", tol=1.0E-14, ref=1.750198649929873}] +"11_exvdw_11_exei.inp" = [{matcher="M011", tol=1.0E-14, ref=-3.230293212724743}] +"12_exvdw_12_exei.inp" = [{matcher="M011", tol=1.0E-14, ref=1.313453412771051}] +"12_exvdw_12_exei_list_1.inp" = [{matcher="M011", tol=1.0E-14, ref=-3.667038449883563}] +"12_exvdw_12_exei_list_1_check.inp" = [{matcher="M011", tol=1.0E-14, ref=-3.667038449883563}] +"12_exvdw_12_exei_list_2.inp" = [{matcher="M011", tol=1.0E-14, ref=1.750198649929873}] +"12_exvdw_12_exei_list_2_c.inp" = [{matcher="M011", tol=1.0E-14, ref=1.750198649929873}] +"12_exvdw_12_exei_list_empty.inp" = [{matcher="M011", tol=1.0E-14, ref=-3.230293212724743}] +#fues +"H2O-1-fues.inp" = [{matcher="M011", tol=1.0E-14, ref=0.015367750775911}] +"ignore.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.911636536623E-06}] +#EOF diff --git a/tests/Fist/regtest-15/TEST_FILES b/tests/Fist/regtest-15/TEST_FILES deleted file mode 100644 index a88355261e..0000000000 --- a/tests/Fist/regtest-15/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -# metadyn -metadyn1.inp 2 1.0E-14 -0.465672945738E-02 -metadyn2.inp 2 1.0E-14 -0.146726946152E-02 -metadyn3.inp 2 1e-14 -0.465541396806E-02 -metadyn4.inp 2 1e-14 -0.466434098306E-02 -metadyn5.inp 2 1.0E-14 0.260815657919E-02 -metadyn6.inp 2 1e-11 -0.000190599068492 -metadyn7.inp 2 1.0E-14 -0.339349055640E-03 -metadyn8.inp 2 1.0E-14 0.980940093151E-02 -fixed_points.inp 11 1.0E-14 17.200199874623529 -# changing the hills shape -mtd_test0.inp 2 2e-10 -0.0075284445289499997 -mtd_test0_hill.inp 2 1E-11 -0.827793953456E-02 -mtd_test0_cuthill.inp 2 8e-10 -0.0087614863493099999 -mtd_test0_hillslow.inp 2 1E-11 -0.0097527193334199999 -mtd_test0_cuthillslow.inp 2 1E-11 -0.0098079474489199993 -#EOF diff --git a/tests/Fist/regtest-15/TEST_FILES.toml b/tests/Fist/regtest-15/TEST_FILES.toml new file mode 100644 index 0000000000..8fda7f78af --- /dev/null +++ b/tests/Fist/regtest-15/TEST_FILES.toml @@ -0,0 +1,17 @@ +# metadyn +"metadyn1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.465672945738E-02}] +"metadyn2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.146726946152E-02}] +"metadyn3.inp" = [{matcher="M002", tol=1e-14, ref=-0.465541396806E-02}] +"metadyn4.inp" = [{matcher="M002", tol=1e-14, ref=-0.466434098306E-02}] +"metadyn5.inp" = [{matcher="M002", tol=1.0E-14, ref=0.260815657919E-02}] +"metadyn6.inp" = [{matcher="M002", tol=1e-11, ref=-0.000190599068492}] +"metadyn7.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.339349055640E-03}] +"metadyn8.inp" = [{matcher="M002", tol=1.0E-14, ref=0.980940093151E-02}] +"fixed_points.inp" = [{matcher="M011", tol=1.0E-14, ref=17.200199874623529}] +# changing the hills shape +"mtd_test0.inp" = [{matcher="M002", tol=2e-10, ref=-0.0075284445289499997}] +"mtd_test0_hill.inp" = [{matcher="M002", tol=1E-11, ref=-0.827793953456E-02}] +"mtd_test0_cuthill.inp" = [{matcher="M002", tol=8e-10, ref=-0.0087614863493099999}] +"mtd_test0_hillslow.inp" = [{matcher="M002", tol=1E-11, ref=-0.0097527193334199999}] +"mtd_test0_cuthillslow.inp" = [{matcher="M002", tol=1E-11, ref=-0.0098079474489199993}] +#EOF diff --git a/tests/Fist/regtest-16/TEST_FILES.toml b/tests/Fist/regtest-16/TEST_FILES.toml new file mode 100644 index 0000000000..03ab0eb3ad --- /dev/null +++ b/tests/Fist/regtest-16/TEST_FILES.toml @@ -0,0 +1,9 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"test_gal19.inp" = [{matcher="M011", tol=8e-12, ref=-2.717713309171477}] +"test_gal21.inp" = [{matcher="M011", tol=8e-12, ref=-2.729695004946153}] +"test_npt_ia.inp" = [{matcher="M097", tol=1e-6, ref=3.350000}] +#EOF diff --git a/tests/Fist/regtest-2/TEST_FILES b/tests/Fist/regtest-2/TEST_FILES deleted file mode 100644 index d2c43004c2..0000000000 --- a/tests/Fist/regtest-2/TEST_FILES +++ /dev/null @@ -1,32 +0,0 @@ -H2O-32_ewald.inp 2 1.0E-14 -0.611543935804E+00 -H2O-32_PME.inp 2 1.0E-14 -0.611544181350E+00 -H2O-32_SPME.inp 2 1.0E-14 -0.611545021294E+00 -H2O-32_SPME_avg2.inp 32 1.0E-14 -0.605273198468E+00 -H2O-32_SPME_res_1.inp 2 1.0E-14 -0.600749554011E+00 -H2O-32_SPME_res_2.inp 2 3e-12 -0.58993480332299997 -H2O-32_SPME_res_3.inp 2 1.0E-14 -0.595881653299E+00 -H2O-32_SPME_res_4.inp 2 1.0E-14 -0.608953026888E+00 -H2O-32_NPT.inp 2 1.0E-14 -0.614523994245E+00 -H2O-32_NPT_res_1.inp 2 1.0E-14 -0.597314905695E+00 -H2O-32_NPT_res_2.inp 2 1.0E-14 -0.588376552563E+00 -H2O-32_NPT_res_3.inp 2 1.0E-14 -0.601709162862E+00 -H2O-32_NPT_res_4.inp 2 1.0E-14 -0.617383381810E+00 -H2O-32_NPT_res_5.inp 2 1.0E-14 -0.614523994245E+00 -water_IPBV.inp 2 1e-09 -7.7442661855899999 -water_IPBV_flex.inp 2 9e-10 -6.42809999235 -sod.inp 2 1.0E-14 0.119421504330E+02 -sod2.inp 2 1.0E-14 0.119421504330E+02 -#Nose with constraints -H2O-32_SPME_fixed.inp 2 1.0E-14 -0.624623885392E+00 -H2O-32_SPME_fixed_mol.inp 2 1.0E-14 -0.629346529701E+00 -nacl_wat.inp 2 1.0E-14 -0.911029622425E+01 -#Stress Tensor automatic debug -H2O-ST_debug.inp 42 4e-03 1.9802000000000001e-06 -#new colvars (position diagonal and cross term) -H2O-32_SPME_fixed_clv.inp 2 5e-12 -8.0220274432699995E-05 -H2O-32_SPME_fixed_cross_clv.inp 2 1.0E-14 -0.452324222648E-02 -# Core-shell atoms plus intra-molecular forces -H2O_cs_intra_debug.inp 54 1.0E-14 0.0E+00 -H2O_cs_intra_debug.inp 82 1.0E-14 0.00000157 -H2O_cs_intra_geo_opt.inp 11 1.0E-14 -0.917699614533378 -#EOF diff --git a/tests/Fist/regtest-2/TEST_FILES.toml b/tests/Fist/regtest-2/TEST_FILES.toml new file mode 100644 index 0000000000..69a0b7d9af --- /dev/null +++ b/tests/Fist/regtest-2/TEST_FILES.toml @@ -0,0 +1,32 @@ +"H2O-32_ewald.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.611543935804E+00}] +"H2O-32_PME.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.611544181350E+00}] +"H2O-32_SPME.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.611545021294E+00}] +"H2O-32_SPME_avg2.inp" = [{matcher="M032", tol=1.0E-14, ref=-0.605273198468E+00}] +"H2O-32_SPME_res_1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.600749554011E+00}] +"H2O-32_SPME_res_2.inp" = [{matcher="M002", tol=3e-12, ref=-0.58993480332299997}] +"H2O-32_SPME_res_3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.595881653299E+00}] +"H2O-32_SPME_res_4.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.608953026888E+00}] +"H2O-32_NPT.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.614523994245E+00}] +"H2O-32_NPT_res_1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.597314905695E+00}] +"H2O-32_NPT_res_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.588376552563E+00}] +"H2O-32_NPT_res_3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.601709162862E+00}] +"H2O-32_NPT_res_4.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.617383381810E+00}] +"H2O-32_NPT_res_5.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.614523994245E+00}] +"water_IPBV.inp" = [{matcher="M002", tol=1e-09, ref=-7.7442661855899999}] +"water_IPBV_flex.inp" = [{matcher="M002", tol=9e-10, ref=-6.42809999235}] +"sod.inp" = [{matcher="M002", tol=1.0E-14, ref=0.119421504330E+02}] +"sod2.inp" = [{matcher="M002", tol=1.0E-14, ref=0.119421504330E+02}] +#Nose with constraints +"H2O-32_SPME_fixed.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.624623885392E+00}] +"H2O-32_SPME_fixed_mol.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.629346529701E+00}] +"nacl_wat.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.911029622425E+01}] +#Stress Tensor automatic debug +"H2O-ST_debug.inp" = [{matcher="M042", tol=4e-03, ref=1.9802000000000001e-06}] +#new colvars (position diagonal and cross term) +"H2O-32_SPME_fixed_clv.inp" = [{matcher="M002", tol=5e-12, ref=-8.0220274432699995E-05}] +"H2O-32_SPME_fixed_cross_clv.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.452324222648E-02}] +# Core-shell atoms plus intra-molecular forces +"H2O_cs_intra_debug.inp" = [{matcher="M054", tol=1.0E-14, ref=0.0E+00}, + {matcher="M082", tol=1.0E-14, ref=0.00000157}] +"H2O_cs_intra_geo_opt.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.917699614533378}] +#EOF diff --git a/tests/Fist/regtest-3/TEST_FILES b/tests/Fist/regtest-3/TEST_FILES deleted file mode 100644 index 16e92ad252..0000000000 --- a/tests/Fist/regtest-3/TEST_FILES +++ /dev/null @@ -1,39 +0,0 @@ -silicon_cluster.inp 7 1.0E-14 -14.0002460043 -silicon_cluster_2.inp 2 1.0E-14 -0.141634971034E+02 -silicon_cluster_3.inp 7 1.0E-14 -14.5034022524 -silicon_cluster_4.inp 7 1.0E-14 -14.5520435455 -silicon_cluster_5.inp 7 1.0E-14 -14.5662767168 -# this depends on the previous runs and provides a quick check -silicon_cluster_6.inp 2 1.0E-14 -0.145636857875E+02 -al2o3.inp 2 1.0E-14 -0.281494799779E+03 -# NPT_F restart -al2o3-res.inp 2 1.0E-14 -0.281518554272E+03 -nh3_4x6.inp 2 1.0E-14 -0.609069034682E+00 -nh3_4x6_npt.inp 2 3e-12 -0.612567635316 -nh3_dist.inp 2 1.0E-14 -0.609068776607E+00 -nh3_dist_npt.inp 2 3e-12 -0.61256754941299996 -cu_eam_0.inp 11 1.0E-14 0.165412608009751 -cu_eam_1.inp 2 1.0E-14 -0.409714991820E+01 -cu_eam_2.inp 2 1.0E-14 -0.409677836585E+01 -cu_eam_3.inp 11 1.0E-14 -0.089118611086518 -# Fumi-Tosi Potential -NaCl.inp 2 1.0E-14 -0.754271873807E+02 -NaCl-H2O.inp 2 1.0E-14 -0.848001875280E+01 -#Dimer Method -water_2_TS.inp 25 1.0E-14 -0.0007023080 -water_2_TS_CG.inp 25 1.0E-14 -0.0034700359 -argon.inp 25 1.0E-14 -0.0001787063 -2d_pot.inp 25 6e-03 -0.3582893449 -#amber files -ace_ala_nme.inp 7 1.0E-14 -0.1185300854 -ace_ala_nme-ambconn.inp 7 1.0E-14 -0.1185300850 -ace_ala_nme-amber.inp 7 1.0E-14 -0.1090707150 -#EAM alloys -agpt.inp 2 1.0E-14 -0.292077327941E+01 -#BMHFTD -flibe_nopol.inp 2 1.0E-14 0.112600280917E-01 -fli_nopol_small1.inp 11 1.0E-14 2.935980450547099 -fli_nopol_small2.inp 11 1.0E-14 0.008731955712438 -fli_nopol_small3.inp 11 1.0E-14 0.000003641354401 -ch4_no_dihedrals.inp 11 1.0E-14 0.000354701734676 -#EOF diff --git a/tests/Fist/regtest-3/TEST_FILES.toml b/tests/Fist/regtest-3/TEST_FILES.toml new file mode 100644 index 0000000000..d955dd6986 --- /dev/null +++ b/tests/Fist/regtest-3/TEST_FILES.toml @@ -0,0 +1,39 @@ +"silicon_cluster.inp" = [{matcher="M007", tol=1.0E-14, ref=-14.0002460043}] +"silicon_cluster_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.141634971034E+02}] +"silicon_cluster_3.inp" = [{matcher="M007", tol=1.0E-14, ref=-14.5034022524}] +"silicon_cluster_4.inp" = [{matcher="M007", tol=1.0E-14, ref=-14.5520435455}] +"silicon_cluster_5.inp" = [{matcher="M007", tol=1.0E-14, ref=-14.5662767168}] +# this depends on the previous runs and provides a quick check +"silicon_cluster_6.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.145636857875E+02}] +"al2o3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.281494799779E+03}] +# NPT_F restart +"al2o3-res.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.281518554272E+03}] +"nh3_4x6.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.609069034682E+00}] +"nh3_4x6_npt.inp" = [{matcher="M002", tol=3e-12, ref=-0.612567635316}] +"nh3_dist.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.609068776607E+00}] +"nh3_dist_npt.inp" = [{matcher="M002", tol=3e-12, ref=-0.61256754941299996}] +"cu_eam_0.inp" = [{matcher="M011", tol=1.0E-14, ref=0.165412608009751}] +"cu_eam_1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.409714991820E+01}] +"cu_eam_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.409677836585E+01}] +"cu_eam_3.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.089118611086518}] +# Fumi-Tosi Potential +"NaCl.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.754271873807E+02}] +"NaCl-H2O.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.848001875280E+01}] +#Dimer Method +"water_2_TS.inp" = [{matcher="M025", tol=1.0E-14, ref=-0.0007023080}] +"water_2_TS_CG.inp" = [{matcher="M025", tol=1.0E-14, ref=-0.0034700359}] +"argon.inp" = [{matcher="M025", tol=1.0E-14, ref=-0.0001787063}] +"2d_pot.inp" = [{matcher="M025", tol=6e-03, ref=-0.3582893449}] +#amber files +"ace_ala_nme.inp" = [{matcher="M007", tol=1.0E-14, ref=-0.1185300854}] +"ace_ala_nme-ambconn.inp" = [{matcher="M007", tol=1.0E-14, ref=-0.1185300850}] +"ace_ala_nme-amber.inp" = [{matcher="M007", tol=1.0E-14, ref=-0.1090707150}] +#EAM alloys +"agpt.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.292077327941E+01}] +#BMHFTD +"flibe_nopol.inp" = [{matcher="M002", tol=1.0E-14, ref=0.112600280917E-01}] +"fli_nopol_small1.inp" = [{matcher="M011", tol=1.0E-14, ref=2.935980450547099}] +"fli_nopol_small2.inp" = [{matcher="M011", tol=1.0E-14, ref=0.008731955712438}] +"fli_nopol_small3.inp" = [{matcher="M011", tol=1.0E-14, ref=0.000003641354401}] +"ch4_no_dihedrals.inp" = [{matcher="M011", tol=1.0E-14, ref=0.000354701734676}] +#EOF diff --git a/tests/Fist/regtest-4/TEST_FILES b/tests/Fist/regtest-4/TEST_FILES deleted file mode 100644 index e75a46e500..0000000000 --- a/tests/Fist/regtest-4/TEST_FILES +++ /dev/null @@ -1,74 +0,0 @@ -# test topology generate/dump feature -acn.inp 2 1.0E-14 -0.188181595734E+00 -#metadynamics distance_point_plane and angle -nh3-meta-1.inp 2 1.0E-14 0.110355972496E+00 -nh3-meta-ref.inp 0 -nh3-meta-ref2.inp 0 -nh3-meta-2.inp 2 1.0E-14 0.103662033913E+00 -#collective constraint both for nve and npt -ethene_colv0.inp 2 8e-10 0.0064638931085700003 -ethene_colv1.inp 2 8e-10 0.0064656266809200004 -ethene_colv1_npt.inp 2 4e-09 0.00171895688846 -ethene_colv2.inp 2 3e-10 0.017674386846599999 -ethene_colv2_npt.inp 2 3e-09 0.0039278397253399997 -# -# test restraints here -# flexible partitioning -H2O-32_SPME_fp.inp 2 1.0E-14 -0.573500908078E+00 -# dist and bend -H2O-restraint.inp 2 1.0E-14 0.160734238008E-02 -# torsion -ethene-restraint.inp 2 1e-10 0.00081393113312400005 -ethene-restraint2.inp 2 1e-10 0.813931133125E-03 -#next two are a double crossed check -ethene-no-restraint.inp 2 7e-12 0.00080042617086399995 -ethene-ck-restraint.inp 2 7e-12 0.00080042617086399995 -#restraint 3x3 -H2O-restraint_3x3.inp 2 3e-12 0.769155421056E-03 -#restraint 4x6 -nh3-restraint4x6.inp 2 1.0E-14 0.503664372190E-02 -#restraint fixed_atoms -nh3-restraint-fixd.inp 2 1.0E-14 0.276479131856E-02 -# -# testing loops in topology -loop.inp 2 1.0E-14 -0.110975214201E+01 -pentadiene.inp 2 6e-12 0.347129306924E-01 -cyhex.inp 2 1.0E-14 0.334467445119E-01 -cycbut.inp 2 1.0E-14 0.146699955633E+00 -# testing cp_units -H2O-1.inp 2 1.0E-14 -0.170754712777E-03 -# Testing multiple potential -H2O-2-mul0.inp 2 1.0E-14 -0.170754712777E-03 -H2O-2-ovwr.inp 2 1.0E-14 -0.170754712777E-03 -H2O-2-multi.inp 2 1.0E-14 -0.170754712777E-03 -H2O-2-multi-pw.inp 2 1.0E-14 -0.170754712777E-03 -# AMBER tests comparing energies w.r.t. AMBER.. differences of the order of 10^-6-10^-7 Hartree -# see the h2o2_amber.inp for comments -h2o2_amber.inp 2 1.0E-14 0.379102174525E-01 -gly_amber.inp 2 1e-11 -0.734794690516E-02 -mol_amber.inp 2 1.0E-14 -0.785339124023E-02 -#RESPA_TEST -acn_respa.inp 2 1.0E-14 -0.161228239673E+00 -#BFGS optimizer with restraints -nh3-restraint-fixd-2.inp 7 1.0E-14 0.0010863072 -#Restart fixed on different molecules.. -nh3_wat-restraint-fixd-3.inp 7 1.0E-14 -0.0061030813 -nh3_wat-restraint-fixd-4.inp 7 1.0E-14 -0.0061030820 -#BFGS - Restart Hessian -nh3_bfgs.inp 7 1.0E-14 -0.0000637288 -nh3_bfgs_r.inp 7 1.0E-14 -0.0000637306 -#Growth constraints -ethene_colv1_growth.inp 2 7e-10 0.0124972876295 -ethene_colv1_growth_lim.inp 2 8e-10 0.0087716206527799993 -#combo restraint/constraint -H2O-restraint_2.inp 2 1.0E-14 0.200251478411E-03 -H2O-restraint_2r.inp 2 9e-12 0.232271778520E-03 -#Multiple Walkers -nh3-meta-walks_1.inp 2 1.0E-14 0.709668226001E-03 -nh3-meta-walks_2.inp 2 1.0E-14 0.116427166940E-01 -nh3-meta-walks_1r.inp 2 4e-12 0.0095586840152099995 -nh3-meta-walks_2r.inp 2 7e-10 0.014663352649999999 -#Combine_colvar -H2O-meta-combine.inp 2 3.5e-02 0.00104137484729 -lewis.inp 11 7e-10 -25.423499443424980 -#EOF diff --git a/tests/Fist/regtest-4/TEST_FILES.toml b/tests/Fist/regtest-4/TEST_FILES.toml new file mode 100644 index 0000000000..90df7b8aa4 --- /dev/null +++ b/tests/Fist/regtest-4/TEST_FILES.toml @@ -0,0 +1,74 @@ +# test topology generate/dump feature +"acn.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.188181595734E+00}] +#metadynamics distance_point_plane and angle +"nh3-meta-1.inp" = [{matcher="M002", tol=1.0E-14, ref=0.110355972496E+00}] +"nh3-meta-ref.inp" = [] +"nh3-meta-ref2.inp" = [] +"nh3-meta-2.inp" = [{matcher="M002", tol=1.0E-14, ref=0.103662033913E+00}] +#collective constraint both for nve and npt +"ethene_colv0.inp" = [{matcher="M002", tol=8e-10, ref=0.0064638931085700003}] +"ethene_colv1.inp" = [{matcher="M002", tol=8e-10, ref=0.0064656266809200004}] +"ethene_colv1_npt.inp" = [{matcher="M002", tol=4e-09, ref=0.00171895688846}] +"ethene_colv2.inp" = [{matcher="M002", tol=3e-10, ref=0.017674386846599999}] +"ethene_colv2_npt.inp" = [{matcher="M002", tol=3e-09, ref=0.0039278397253399997}] +# +# test restraints here +# flexible partitioning +"H2O-32_SPME_fp.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.573500908078E+00}] +# dist and bend +"H2O-restraint.inp" = [{matcher="M002", tol=1.0E-14, ref=0.160734238008E-02}] +# torsion +"ethene-restraint.inp" = [{matcher="M002", tol=1e-10, ref=0.00081393113312400005}] +"ethene-restraint2.inp" = [{matcher="M002", tol=1e-10, ref=0.813931133125E-03}] +#next two are a double crossed check +"ethene-no-restraint.inp" = [{matcher="M002", tol=7e-12, ref=0.00080042617086399995}] +"ethene-ck-restraint.inp" = [{matcher="M002", tol=7e-12, ref=0.00080042617086399995}] +#restraint 3x3 +"H2O-restraint_3x3.inp" = [{matcher="M002", tol=3e-12, ref=0.769155421056E-03}] +#restraint 4x6 +"nh3-restraint4x6.inp" = [{matcher="M002", tol=1.0E-14, ref=0.503664372190E-02}] +#restraint fixed_atoms +"nh3-restraint-fixd.inp" = [{matcher="M002", tol=1.0E-14, ref=0.276479131856E-02}] +# +# testing loops in topology +"loop.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.110975214201E+01}] +"pentadiene.inp" = [{matcher="M002", tol=6e-12, ref=0.347129306924E-01}] +"cyhex.inp" = [{matcher="M002", tol=1.0E-14, ref=0.334467445119E-01}] +"cycbut.inp" = [{matcher="M002", tol=1.0E-14, ref=0.146699955633E+00}] +# testing cp_units +"H2O-1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.170754712777E-03}] +# Testing multiple potential +"H2O-2-mul0.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.170754712777E-03}] +"H2O-2-ovwr.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.170754712777E-03}] +"H2O-2-multi.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.170754712777E-03}] +"H2O-2-multi-pw.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.170754712777E-03}] +# AMBER tests comparing energies w.r.t. AMBER.. differences of the order of 10^-6-10^-7 Hartree +# see the h2o2_amber.inp for comments +"h2o2_amber.inp" = [{matcher="M002", tol=1.0E-14, ref=0.379102174525E-01}] +"gly_amber.inp" = [{matcher="M002", tol=1e-11, ref=-0.734794690516E-02}] +"mol_amber.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.785339124023E-02}] +#RESPA_TEST +"acn_respa.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.161228239673E+00}] +#BFGS optimizer with restraints +"nh3-restraint-fixd-2.inp" = [{matcher="M007", tol=1.0E-14, ref=0.0010863072}] +#Restart fixed on different molecules.. +"nh3_wat-restraint-fixd-3.inp" = [{matcher="M007", tol=1.0E-14, ref=-0.0061030813}] +"nh3_wat-restraint-fixd-4.inp" = [{matcher="M007", tol=1.0E-14, ref=-0.0061030820}] +#BFGS - Restart Hessian +"nh3_bfgs.inp" = [{matcher="M007", tol=1.0E-14, ref=-0.0000637288}] +"nh3_bfgs_r.inp" = [{matcher="M007", tol=1.0E-14, ref=-0.0000637306}] +#Growth constraints +"ethene_colv1_growth.inp" = [{matcher="M002", tol=7e-10, ref=0.0124972876295}] +"ethene_colv1_growth_lim.inp" = [{matcher="M002", tol=8e-10, ref=0.0087716206527799993}] +#combo restraint/constraint +"H2O-restraint_2.inp" = [{matcher="M002", tol=1.0E-14, ref=0.200251478411E-03}] +"H2O-restraint_2r.inp" = [{matcher="M002", tol=9e-12, ref=0.232271778520E-03}] +#Multiple Walkers +"nh3-meta-walks_1.inp" = [{matcher="M002", tol=1.0E-14, ref=0.709668226001E-03}] +"nh3-meta-walks_2.inp" = [{matcher="M002", tol=1.0E-14, ref=0.116427166940E-01}] +"nh3-meta-walks_1r.inp" = [{matcher="M002", tol=4e-12, ref=0.0095586840152099995}] +"nh3-meta-walks_2r.inp" = [{matcher="M002", tol=7e-10, ref=0.014663352649999999}] +#Combine_colvar +"H2O-meta-combine.inp" = [{matcher="M002", tol=3.5e-02, ref=0.00104137484729}] +"lewis.inp" = [{matcher="M011", tol=7e-10, ref=-25.423499443424980}] +#EOF diff --git a/tests/Fist/regtest-5-vib/TEST_FILES b/tests/Fist/regtest-5-vib/TEST_FILES deleted file mode 100644 index 972711a13c..0000000000 --- a/tests/Fist/regtest-5-vib/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -#vibrational analysis -wat_freq.inp 8 1.0E-14 1736.710173 -wat_freq_norot.inp 8 1.0E-14 1736.710173 -wat_freq_freeze.inp 8 1.0E-14 -37.593284 -wat_mode_sel.inp 0 -wat_mode_sel_range.inp 0 -# MD inititalization with velocities from vibrational analysis -wat_md_vib_init.inp 70 1.0E-1 165.644 -ethene-vib-mode-sel-int.inp 21 1.0E-14 57.938395 -# new mode_selective tests for several restart types -N3dye_geoopt.inp 7 1.0E-14 0.5616272352 -N3dye_vib_bfgs.inp 18 1e-03 1503.8296069999999 -N3dye_vib_bfgs2.inp 18 2e-08 1721.1518249999999 -N3dye_vib_inv_atoms.inp 18 1.0E-14 1434.154489 -N3dye_vib_restart_vec3.inp 18 1.0E-14 1720.504985 -N3dye_vib_restart_vec2.inp 18 1.0E-14 1434.156631 -N3dye_vib_restart_vec.inp 18 1.0E-14 1720.504999 -N3dye_vib_restart_vec4.inp 18 1.0E-14 1720.506967 -#EOF diff --git a/tests/Fist/regtest-5-vib/TEST_FILES.toml b/tests/Fist/regtest-5-vib/TEST_FILES.toml new file mode 100644 index 0000000000..d75f4f6bb1 --- /dev/null +++ b/tests/Fist/regtest-5-vib/TEST_FILES.toml @@ -0,0 +1,19 @@ +#vibrational analysis +"wat_freq.inp" = [{matcher="M008", tol=1.0E-14, ref=1736.710173}] +"wat_freq_norot.inp" = [{matcher="M008", tol=1.0E-14, ref=1736.710173}] +"wat_freq_freeze.inp" = [{matcher="M008", tol=1.0E-14, ref=-37.593284}] +"wat_mode_sel.inp" = [] +"wat_mode_sel_range.inp" = [] +# MD inititalization with velocities from vibrational analysis +"wat_md_vib_init.inp" = [{matcher="M070", tol=1.0E-1, ref=165.644}] +"ethene-vib-mode-sel-int.inp" = [{matcher="M021", tol=1.0E-14, ref=57.938395}] +# new mode_selective tests for several restart types +"N3dye_geoopt.inp" = [{matcher="M007", tol=1.0E-14, ref=0.5616272352}] +"N3dye_vib_bfgs.inp" = [{matcher="M018", tol=1e-03, ref=1503.8296069999999}] +"N3dye_vib_bfgs2.inp" = [{matcher="M018", tol=2e-08, ref=1721.1518249999999}] +"N3dye_vib_inv_atoms.inp" = [{matcher="M018", tol=1.0E-14, ref=1434.154489}] +"N3dye_vib_restart_vec3.inp" = [{matcher="M018", tol=1.0E-14, ref=1720.504985}] +"N3dye_vib_restart_vec2.inp" = [{matcher="M018", tol=1.0E-14, ref=1434.156631}] +"N3dye_vib_restart_vec.inp" = [{matcher="M018", tol=1.0E-14, ref=1720.504999}] +"N3dye_vib_restart_vec4.inp" = [{matcher="M018", tol=1.0E-14, ref=1720.506967}] +#EOF diff --git a/tests/Fist/regtest-5/TEST_FILES b/tests/Fist/regtest-5/TEST_FILES deleted file mode 100644 index 9c7f36306f..0000000000 --- a/tests/Fist/regtest-5/TEST_FILES +++ /dev/null @@ -1,32 +0,0 @@ -#JAC -JAC.inp 2 1.0E-14 -123.353543684 -JAC_us.inp 2 2e-11 -123.302841454 -#new linear scaling/fastest/more robust topology generator -JAC_gen.inp 2 1.0E-14 -125.33168188099999 -arginine.inp 2 4e-11 0.10945072437 -arginine0.inp 2 3e-11 0.115267385339E+00 -arginine_crossC.inp 2 3e-11 0.115267385339E+00 -#new reordering algorithm -water_reord.inp 2 1.0E-14 0.183700943310E-02 -phenobenz.inp 2 1e-10 0.21873884825500001 -liquid.inp 2 1.0E-14 -0.857747949868E+02 -#PSF EXT CHARMM -wat125.inp 2 1.0E-14 -0.201482786158E+01 -#TEMPERATURE_ANNEALING -wat125_Tanneal.inp 70 1E-2 125.767 -wat125_Tanneal_restart.inp 70 1E-2 443.013 -#General potential -argon_GENPOT.inp 2 1.0E-14 -0.211229954170E+00 -H2O-1-GENPOT.inp 2 1.0E-14 -0.170754712778E-03 -H2O-1-GENPOT-2.inp 2 1.0E-14 -0.170754712778E-03 -#test colvar qparm -argon_GENPOT_fcc-ql.inp 2 1.0E-14 0.737253314905E+00 -# mixing -H2OFe-5_75.inp 2 1.0E-14 -0.464085736111E+01 -# test energy_force runtime -acn-2.inp 0 -H2OFe-5_75-2.inp 0 -I3.inp 2 1.0E-14 0.130398739829E+02 -#TIP4P -water_tip4p.inp 2 1.0E-14 -0.111390529409E-01 -#EOF diff --git a/tests/Fist/regtest-5/TEST_FILES.toml b/tests/Fist/regtest-5/TEST_FILES.toml new file mode 100644 index 0000000000..6e7d5b181a --- /dev/null +++ b/tests/Fist/regtest-5/TEST_FILES.toml @@ -0,0 +1,32 @@ +#JAC +"JAC.inp" = [{matcher="M002", tol=1.0E-14, ref=-123.353543684}] +"JAC_us.inp" = [{matcher="M002", tol=2e-11, ref=-123.302841454}] +#new linear scaling/fastest/more robust topology generator +"JAC_gen.inp" = [{matcher="M002", tol=1.0E-14, ref=-125.33168188099999}] +"arginine.inp" = [{matcher="M002", tol=4e-11, ref=0.10945072437}] +"arginine0.inp" = [{matcher="M002", tol=3e-11, ref=0.115267385339E+00}] +"arginine_crossC.inp" = [{matcher="M002", tol=3e-11, ref=0.115267385339E+00}] +#new reordering algorithm +"water_reord.inp" = [{matcher="M002", tol=1.0E-14, ref=0.183700943310E-02}] +"phenobenz.inp" = [{matcher="M002", tol=1e-10, ref=0.21873884825500001}] +"liquid.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.857747949868E+02}] +#PSF EXT CHARMM +"wat125.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.201482786158E+01}] +#TEMPERATURE_ANNEALING +"wat125_Tanneal.inp" = [{matcher="M070", tol=1E-2, ref=125.767}] +"wat125_Tanneal_restart.inp" = [{matcher="M070", tol=1E-2, ref=443.013}] +#General potential +"argon_GENPOT.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.211229954170E+00}] +"H2O-1-GENPOT.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.170754712778E-03}] +"H2O-1-GENPOT-2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.170754712778E-03}] +#test colvar qparm +"argon_GENPOT_fcc-ql.inp" = [{matcher="M002", tol=1.0E-14, ref=0.737253314905E+00}] +# mixing +"H2OFe-5_75.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.464085736111E+01}] +# test energy_force runtime +"acn-2.inp" = [] +"H2OFe-5_75-2.inp" = [] +"I3.inp" = [{matcher="M002", tol=1.0E-14, ref=0.130398739829E+02}] +#TIP4P +"water_tip4p.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.111390529409E-01}] +#EOF diff --git a/tests/Fist/regtest-6/TEST_FILES b/tests/Fist/regtest-6/TEST_FILES deleted file mode 100644 index cc8297ec47..0000000000 --- a/tests/Fist/regtest-6/TEST_FILES +++ /dev/null @@ -1,51 +0,0 @@ -#free energy calculation -NaCl_fe.inp 2 1.0E-14 0.127003379061E+01 -# new constraints distance_difference -water_3_ddist.inp 2 1.0E-14 0.124331490580E-01 -# distributed grid for spme/pme -JAC_distr.inp 2 1.0E-14 -123.353543684 -H2O-32_PME_distr.inp 2 1.0E-14 -0.611544181350E+00 -# Central Force Water test (Nir) -cf_genpot.inp 2 1.0E-14 -0.437747928494E+00 -# Tersoff potential test -Si_tersoff_rcut.inp 2 1.0E-14 -0.441068723056E+01 -Si_tersoff.inp 2 1.0E-14 -0.441068723056E+01 -Si_tersoff_2.inp 2 1.0E-14 -0.168775130786E+01 -Si_tersoff_3.inp 2 1.0E-14 -0.759727944846E+01 -C_tersoff.inp 2 1.0E-14 -0.971545611681E+02 -SiH_tersoff.inp 2 1.0E-14 -0.343343965527E+01 -# New grouping colvar -ethene_colv1_g.inp 2 8e-10 0.0064656266809200004 -ethene_colv2_g.inp 2 3e-10 0.017674386846599999 -nh3-meta-1_g.inp 2 1.0E-14 0.110355972496E+00 -water_3_ddist_g.inp 2 1.0E-14 0.124331490580E-01 -water_3_dist_g.inp 2 1.0E-14 -0.146090953012E-03 -water_3_dist_centers.inp 2 1.0E-14 0.123695356882E-03 -water_3_dist_centers2.inp 2 1.0E-14 0.111776817045E-02 -water_3_dist_centers3.inp 2 1.0E-14 0.396688628991E-02 -# more on pbc -cubane_15.inp 7 1.0E-14 0.1143720633 -cubane_0.inp 7 1.0E-14 0.1143720633 -#fist debug run -cf_genpot_debug.inp 0 -# buck-morse potential -uo2_buckmorse_nve.inp 2 1.0E-14 -0.507683890563E+02 -# colvar dist xyz component test -water_3_dist_xyz.inp 2 1.0E-14 0.367836190353E-03 -argon_ext.inp 2 1.0E-14 0.184419373617E-01 -#external potential on a selected list of atoms -extern_pot-test-01.inp 2 1.0E-14 -0.237349831229E+01 -extern_pot-test-02.inp 2 1.0E-14 -0.237349831229E+01 -extern_pot-test-03.inp 2 1.0E-14 -0.237349831229E+01 -#Siepmann-Sprik potential test -siepmann_sprik_top.inp 2 1.0E-14 -0.138487875314E-01 -siepmann_sprik_fcc.inp 2 1.0E-14 -0.561022623398E-02 -siepmann_sprik_OH.inp 2 1.0E-14 -0.075739572366600005 -siepmann_sprik_H3O.inp 2 1.0E-14 -0.559829150856E-01 -siepmann_sprik_O.inp 2 1.0E-14 -0.576203680700E-01 -#Tabulated potential test -tabpot_total.inp 11 1.0E-13 -2.196556655374748 -tabpot_cgo-cgo.inp 11 1.0E-13 1.822518208510981 -tabpot_cgo-res.inp 11 1.0E-13 -6.383543979427067 -tabpot_res-res.inp 11 1.0E-13 2.364469115541450 -#EOF diff --git a/tests/Fist/regtest-6/TEST_FILES.toml b/tests/Fist/regtest-6/TEST_FILES.toml new file mode 100644 index 0000000000..f40a8e3a90 --- /dev/null +++ b/tests/Fist/regtest-6/TEST_FILES.toml @@ -0,0 +1,51 @@ +#free energy calculation +"NaCl_fe.inp" = [{matcher="M002", tol=1.0E-14, ref=0.127003379061E+01}] +# new constraints distance_difference +"water_3_ddist.inp" = [{matcher="M002", tol=1.0E-14, ref=0.124331490580E-01}] +# distributed grid for spme/pme +"JAC_distr.inp" = [{matcher="M002", tol=1.0E-14, ref=-123.353543684}] +"H2O-32_PME_distr.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.611544181350E+00}] +# Central Force Water test (Nir) +"cf_genpot.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.437747928494E+00}] +# Tersoff potential test +"Si_tersoff_rcut.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.441068723056E+01}] +"Si_tersoff.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.441068723056E+01}] +"Si_tersoff_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.168775130786E+01}] +"Si_tersoff_3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.759727944846E+01}] +"C_tersoff.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.971545611681E+02}] +"SiH_tersoff.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.343343965527E+01}] +# New grouping colvar +"ethene_colv1_g.inp" = [{matcher="M002", tol=8e-10, ref=0.0064656266809200004}] +"ethene_colv2_g.inp" = [{matcher="M002", tol=3e-10, ref=0.017674386846599999}] +"nh3-meta-1_g.inp" = [{matcher="M002", tol=1.0E-14, ref=0.110355972496E+00}] +"water_3_ddist_g.inp" = [{matcher="M002", tol=1.0E-14, ref=0.124331490580E-01}] +"water_3_dist_g.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.146090953012E-03}] +"water_3_dist_centers.inp" = [{matcher="M002", tol=1.0E-14, ref=0.123695356882E-03}] +"water_3_dist_centers2.inp" = [{matcher="M002", tol=1.0E-14, ref=0.111776817045E-02}] +"water_3_dist_centers3.inp" = [{matcher="M002", tol=1.0E-14, ref=0.396688628991E-02}] +# more on pbc +"cubane_15.inp" = [{matcher="M007", tol=1.0E-14, ref=0.1143720633}] +"cubane_0.inp" = [{matcher="M007", tol=1.0E-14, ref=0.1143720633}] +#fist debug run +"cf_genpot_debug.inp" = [] +# buck-morse potential +"uo2_buckmorse_nve.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.507683890563E+02}] +# colvar dist xyz component test +"water_3_dist_xyz.inp" = [{matcher="M002", tol=1.0E-14, ref=0.367836190353E-03}] +"argon_ext.inp" = [{matcher="M002", tol=1.0E-14, ref=0.184419373617E-01}] +#external potential on a selected list of atoms +"extern_pot-test-01.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.237349831229E+01}] +"extern_pot-test-02.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.237349831229E+01}] +"extern_pot-test-03.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.237349831229E+01}] +#Siepmann-Sprik potential test +"siepmann_sprik_top.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.138487875314E-01}] +"siepmann_sprik_fcc.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.561022623398E-02}] +"siepmann_sprik_OH.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.075739572366600005}] +"siepmann_sprik_H3O.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.559829150856E-01}] +"siepmann_sprik_O.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.576203680700E-01}] +#Tabulated potential test +"tabpot_total.inp" = [{matcher="M011", tol=1.0E-13, ref=-2.196556655374748}] +"tabpot_cgo-cgo.inp" = [{matcher="M011", tol=1.0E-13, ref=1.822518208510981}] +"tabpot_cgo-res.inp" = [{matcher="M011", tol=1.0E-13, ref=-6.383543979427067}] +"tabpot_res-res.inp" = [{matcher="M011", tol=1.0E-13, ref=2.364469115541450}] +#EOF diff --git a/tests/Fist/regtest-7-1/TEST_FILES b/tests/Fist/regtest-7-1/TEST_FILES deleted file mode 100644 index 7393dfaa3b..0000000000 --- a/tests/Fist/regtest-7-1/TEST_FILES +++ /dev/null @@ -1,69 +0,0 @@ -# Shell model NVE -uo2_shell_nve.inp 2 1.0E-14 -0.118520798627E+03 -uo2_shell_nve_r.inp 2 1.0E-14 -0.118527186788E+03 -# Shell model NVT -uo2_shell_nvt.inp 2 1.0E-14 -0.118491617892E+03 -uo2_shell_nvt_res.inp 2 1.0E-14 -0.118452233677E+03 -uo2_shell_nvt_res_2.inp 2 1.0E-14 -0.118456366184E+03 -# Shell model NPT -uo2_shell_npti_b.inp 2 1.0E-14 -0.118474601750E+03 -uo2_shell_npti.inp 2 1.0E-14 -0.118479980258E+03 -uo2_shell_npt300.inp 2 1.0E-14 -0.118480543474E+03 -uo2_shell_npt_msd.inp 2 1.0E-14 -0.118500766505E+03 -uo2_nvt-1.inp 2 1.0E-14 -0.148187064345E+02 -uo2_nvt.inp 2 1.0E-14 -0.148123953364E+02 -uo2_nvt_0.inp 2 1.0E-14 -0.400382176035E+00 -uo2_nvt_1.inp 2 1.0E-14 -0.709095213213E+01 -uo2_nvt_2.inp 2 1.0E-14 -0.708697516574E+01 -uo2_nvt_3.inp 2 1.0E-14 -0.707933127356E+01 -uo2_nvt_4.inp 2 1.0E-14 -0.708325654905E+01 -uo2_shell_nvt_shnose.inp 2 1.0E-14 -0.118490839488E+03 -uo2_shell_nvt_shnose_r.inp 2 1.0E-14 -0.118456979583E+03 -uo2_shell_nvt_shnose_b.inp 2 1.0E-14 -0.118480159371E+03 -uo2_shell_nvt_shnose_c.inp 2 1.0E-14 -0.118482609833E+03 -uo2_shell_nvt_shnosemass.inp 2 1.0E-14 -0.118480159371E+03 -uo2_shell_nvt_shnosemass_r.inp 2 1.0E-14 -0.118439337147E+03 -uo2_shell_nve_shnose.inp 2 1.0E-14 -0.118486599707E+03 -# Temperature_per kind -uo2_shell_nvt_tkind.inp 2 1.0E-14 -0.118491617892E+03 -uo2_shell_nvt_tkind_1.inp 2 1.0E-14 -0.118491617892E+03 -# CSVR Thermostat -uo2_shell_nvt_shCSVR.inp 2 1.0E-14 -0.118475372005E+03 -uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0E-14 -0.118490839488E+03 -uo2_shell_nvt_shCSVR_R.inp 2 1.0E-14 -0.118434129293E+03 -#npe ensemble -uo2_shell_npe_1.inp 2 1.0E-14 -0.118520483143E+03 -uo2_shell_npe_2.inp 2 1.0E-14 -0.118483192177E+03 -uo2_shell_npe_2res.inp 2 1.0E-14 -0.118447611436E+03 -uo2_shell_npe_3.inp 2 1.0E-14 -0.118512674801E+03 -uo2_shell_npe_4.inp 2 1.0E-14 -0.118512945670E+03 -uo2_shell_npe_5.inp 2 1.0E-14 -0.118481755547E+03 -uo2_shell_npe_6.inp 2 1.0E-14 -0.118483273824E+03 -#Variable time step -uo2_shell_nve_vdt.inp 2 1.0E-14 -0.118528714746E+03 -uo2_shell_nve_vdt_r.inp 2 1.0E-14 -0.118525319398E+03 -uo2_shell_npt_vdt.inp 2 1.0E-14 -0.118264970082E+03 -uo2_shell_npt_vdt_2.inp 2 1.0E-14 -0.117998080269E+03 -#Check on shell-core distance -uo2_shell_nve_dsc.inp 2 1.0E-14 -0.117674397581E+03 -uo2_shell_npt_dsc.inp 2 1.0E-14 -0.118068236454E+03 -#ZBL repulsive term for core-core and shell-core interactions -uo2_shell_nve_zbl.inp 2 1.0E-14 -0.118482304333E+03 -# thermal regions -uo2_shell_nve_cascade.inp 2 1.0E-14 -0.118497693908E+03 -# Geometry optimisation for core-shell model -UO2-4x4x4-core-forces.inp 43 1.0E-11 0 -UO2-4x4x4-core-shell-debug.inp 42 3e+00 4.6877E-06 -UO2-4x4x4-shell-forces.inp 44 1.0E-11 0 -# Automatic fitting of the BUCK4RANGES polynomials -UO2-4x4x4-autofit.inp 11 1E-12 -948.24095020004961 -# Connectivity user -UO2-2x2x2-conn_user.inp 47 1.0E-14 1 -UO2-2x2x2-conn_user_nvt.inp 2 1.0E-14 -0.774510363915E+02 -# Read CP2K COORD section from an external file, optionally disable all exclusion lists -UO2-2x2x2-coord-0.inp 11 2e-14 -77.461096471996356 -UO2-2x2x2-coord-1.inp 11 2e-14 -77.461096471996356 -UO2-2x2x2-coord-2.inp 11 1.0E-14 -77.461096471996385 -UO2-2x2x2-coord-3.inp 11 1.0E-14 -77.461096471996257 -UO2-2x2x2-coord-scaled-1.inp 11 4e-14 -77.461096482422832 -#EOF diff --git a/tests/Fist/regtest-7-1/TEST_FILES.toml b/tests/Fist/regtest-7-1/TEST_FILES.toml new file mode 100644 index 0000000000..a7409fd07f --- /dev/null +++ b/tests/Fist/regtest-7-1/TEST_FILES.toml @@ -0,0 +1,69 @@ +# Shell model NVE +"uo2_shell_nve.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118520798627E+03}] +"uo2_shell_nve_r.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118527186788E+03}] +# Shell model NVT +"uo2_shell_nvt.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118491617892E+03}] +"uo2_shell_nvt_res.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118452233677E+03}] +"uo2_shell_nvt_res_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118456366184E+03}] +# Shell model NPT +"uo2_shell_npti_b.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118474601750E+03}] +"uo2_shell_npti.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118479980258E+03}] +"uo2_shell_npt300.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118480543474E+03}] +"uo2_shell_npt_msd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118500766505E+03}] +"uo2_nvt-1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.148187064345E+02}] +"uo2_nvt.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.148123953364E+02}] +"uo2_nvt_0.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.400382176035E+00}] +"uo2_nvt_1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.709095213213E+01}] +"uo2_nvt_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.708697516574E+01}] +"uo2_nvt_3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.707933127356E+01}] +"uo2_nvt_4.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.708325654905E+01}] +"uo2_shell_nvt_shnose.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118490839488E+03}] +"uo2_shell_nvt_shnose_r.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118456979583E+03}] +"uo2_shell_nvt_shnose_b.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118480159371E+03}] +"uo2_shell_nvt_shnose_c.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118482609833E+03}] +"uo2_shell_nvt_shnosemass.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118480159371E+03}] +"uo2_shell_nvt_shnosemass_r.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118439337147E+03}] +"uo2_shell_nve_shnose.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118486599707E+03}] +# Temperature_per kind +"uo2_shell_nvt_tkind.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118491617892E+03}] +"uo2_shell_nvt_tkind_1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118491617892E+03}] +# CSVR Thermostat +"uo2_shell_nvt_shCSVR.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118475372005E+03}] +"uo2_shell_nvt_shCSVR_NOSE.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118490839488E+03}] +"uo2_shell_nvt_shCSVR_R.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118434129293E+03}] +#npe ensemble +"uo2_shell_npe_1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118520483143E+03}] +"uo2_shell_npe_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118483192177E+03}] +"uo2_shell_npe_2res.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118447611436E+03}] +"uo2_shell_npe_3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118512674801E+03}] +"uo2_shell_npe_4.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118512945670E+03}] +"uo2_shell_npe_5.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118481755547E+03}] +"uo2_shell_npe_6.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118483273824E+03}] +#Variable time step +"uo2_shell_nve_vdt.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118528714746E+03}] +"uo2_shell_nve_vdt_r.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118525319398E+03}] +"uo2_shell_npt_vdt.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118264970082E+03}] +"uo2_shell_npt_vdt_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.117998080269E+03}] +#Check on shell-core distance +"uo2_shell_nve_dsc.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.117674397581E+03}] +"uo2_shell_npt_dsc.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118068236454E+03}] +#ZBL repulsive term for core-core and shell-core interactions +"uo2_shell_nve_zbl.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118482304333E+03}] +# thermal regions +"uo2_shell_nve_cascade.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.118497693908E+03}] +# Geometry optimisation for core-shell model +"UO2-4x4x4-core-forces.inp" = [{matcher="M043", tol=1.0E-11, ref=0}] +"UO2-4x4x4-core-shell-debug.inp" = [{matcher="M042", tol=3e+00, ref=4.6877E-06}] +"UO2-4x4x4-shell-forces.inp" = [{matcher="M044", tol=1.0E-11, ref=0}] +# Automatic fitting of the BUCK4RANGES polynomials +"UO2-4x4x4-autofit.inp" = [{matcher="M011", tol=1E-12, ref=-948.24095020004961}] +# Connectivity user +"UO2-2x2x2-conn_user.inp" = [{matcher="M047", tol=1.0E-14, ref=1}] +"UO2-2x2x2-conn_user_nvt.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.774510363915E+02}] +# Read CP2K COORD section from an external file, optionally disable all exclusion lists +"UO2-2x2x2-coord-0.inp" = [{matcher="M011", tol=2e-14, ref=-77.461096471996356}] +"UO2-2x2x2-coord-1.inp" = [{matcher="M011", tol=2e-14, ref=-77.461096471996356}] +"UO2-2x2x2-coord-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.461096471996385}] +"UO2-2x2x2-coord-3.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.461096471996257}] +"UO2-2x2x2-coord-scaled-1.inp" = [{matcher="M011", tol=4e-14, ref=-77.461096482422832}] +#EOF diff --git a/tests/Fist/regtest-7-2/TEST_FILES b/tests/Fist/regtest-7-2/TEST_FILES deleted file mode 100644 index 24159641e2..0000000000 --- a/tests/Fist/regtest-7-2/TEST_FILES +++ /dev/null @@ -1,72 +0,0 @@ -UO2-2x2x2-coord-scaled-2.inp 11 1.0E-14 -77.461096482420359 -UO2-2x2x2-coord-scaled-3.inp 11 7e-14 -77.461096482422946 -# Binary restart file -UO2-2x2x2-binary_restart-1.inp 11 1.0E-14 -77.451036391549238 -UO2-2x2x2-binary_restart-2.inp 11 1.0E-14 -77.426819124310725 -UO2-2x2x2-binary_restart-3.inp 11 1.0E-14 -77.401272663672373 -UO2-2x2x2-binary_restart-4.inp 11 1.0E-14 -77.384190547741795 -UO2-2x2x2-binary_restart-cs-1.inp 11 1.0E-14 -118.496049328333186 -UO2-2x2x2-binary_restart-cs-2.inp 11 1.0E-14 -118.466826928839851 -UO2-2x2x2-binary_restart-cs-3.inp 11 1.0E-14 -118.436664461699593 -UO2-2x2x2-binary_restart-cs-4.inp 11 1.0E-14 -118.419916184934948 -UO2-2x2x2-binary_restart-scaled-1.inp 11 1.0E-14 -77.451036422535751 -UO2-2x2x2-binary_restart-scaled-2.inp 11 1.0E-14 -77.426818554410275 -UO2-2x2x2-binary_restart-scaled-3.inp 11 1.0E-14 -77.401271299843842 -UO2-2x2x2-binary_restart-scaled-4.inp 11 1.0E-14 -77.384189078997920 -UO2-2x2x2-binary_restart-cs-scaled-1.inp 11 1.0E-14 -118.496049653055763 -UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 1.0E-14 -118.466826735735538 -UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0E-14 -118.436663515106090 -UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 1.0E-14 -118.419914424522517 -# Switch from ASCII to binary restart file -UO2-switch2binary_restart-1.inp 11 1.0E-14 -77.426302152735047 -UO2-switch2binary_restart-2.inp 11 1.0E-14 -77.379440574247923 -UO2-switch2binary_restart-3.inp 11 1.0E-14 -77.372160495540030 -# Binary restart for shell thermostats -UO2-2x2x2-binary_restart-cs-5.inp 11 9e-10 -118.42118409576369 -UO2-2x2x2-binary_restart-cs-6.inp 11 3e-09 -118.43760091155949 -UO2-2x2x2-binary_restart-cs-7.inp 11 4e-09 -118.4369699187377 -UO2-2x2x2-binary_restart-cs-8.inp 11 5e-09 -118.44029788929353 -# Non-harmonic core-shell spring potential -UO2-2x2x2-non-harm-cs.inp 11 1.0E-14 -118.471207246616927 -# GENPOT: Enable units for parameter values -UO2-2x2x2-genpot_units.inp 11 1.0E-14 -77.461096432231159 -# Switch ensemble with binary restart file -UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0E-14 -77.447361627232752 -UO2-2x2x2-binary_restart-npt-nve-2.inp 11 1.0E-14 -77.423550550309457 -UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11 1.0E-14 -118.496676418722132 -UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11 1.0E-14 -118.46820095021982 -UO2-2x2x2-binary_restart-nve-npt-1.inp 11 1.0E-14 -77.451043466455289 -UO2-2x2x2-binary_restart-nve-npt-2.inp 11 1.0E-14 -77.422933585101291 -UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 1.0E-14 -118.508379553618425 -UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0E-14 -118.506726020459837 -# Cascade section -UO2-2x2x2-cascade-1.inp 11 5e-13 -77.223324647986928 -# Enable binary restart with core-shell potential from a non-core-shell potential and vice versa -UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0E-14 -77.451043466455289 -UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0E-14 -118.461799043114780 -UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0E-14 -77.400354384089582 -UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0E-14 -77.451036391549238 -UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0E-14 -118.463066793266336 -UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0E-14 -77.402157165972909 -UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0E-14 -77.447361627232752 -UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0E-14 -118.468476040377197 -UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0E-14 -77.400614122543701 -UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0E-14 -77.451036391549238 -UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0E-14 -118.463067373915493 -UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0E-14 -77.402162598499288 -# Fix (BFGS) geometry optimisation for shell models -UO2-2x2x2-geo_opt-bfgs.inp 11 1E-10 -77.448416774070523 -UO2-2x2x2-geo_opt-cg.inp 11 1E-13 -77.448416774069074 -UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0E-14 -77.448416774070864 -UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2e-13 -118.53015882785337 -UO2-2x2x2-cs-geo_opt-cg.inp 11 1e-11 -118.530158827850585 -UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3e-14 -118.530158827854791 -# Enable fixed atom constraint for core-shell models -UO2-4x4x4-fixd.inp 11 9e-14 -619.588154772236749 -UO2-4x4x4-cs-fixd.inp 43 3.0E-05 8.410097E-03 -UO2-4x4x4-cs-fixd-restart.inp 44 1.0E-05 1.765517E-02 -UO2-4x4x4-cs-fixd-nvt.inp 54 1.0E-05 4.107616E-02 -UO2-4x4x4-cs-fixd-npt.inp 54 1.0E-05 4.598688E-02 -# Test UO2 force fields with generic input -UO2-Morelon-5x5x5-cell_opt.inp 11 5.0E-13 -1210.562919201563318 -#EOF diff --git a/tests/Fist/regtest-7-2/TEST_FILES.toml b/tests/Fist/regtest-7-2/TEST_FILES.toml new file mode 100644 index 0000000000..87b11dd3d4 --- /dev/null +++ b/tests/Fist/regtest-7-2/TEST_FILES.toml @@ -0,0 +1,72 @@ +"UO2-2x2x2-coord-scaled-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.461096482420359}] +"UO2-2x2x2-coord-scaled-3.inp" = [{matcher="M011", tol=7e-14, ref=-77.461096482422946}] +# Binary restart file +"UO2-2x2x2-binary_restart-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.451036391549238}] +"UO2-2x2x2-binary_restart-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.426819124310725}] +"UO2-2x2x2-binary_restart-3.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.401272663672373}] +"UO2-2x2x2-binary_restart-4.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.384190547741795}] +"UO2-2x2x2-binary_restart-cs-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.496049328333186}] +"UO2-2x2x2-binary_restart-cs-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.466826928839851}] +"UO2-2x2x2-binary_restart-cs-3.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.436664461699593}] +"UO2-2x2x2-binary_restart-cs-4.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.419916184934948}] +"UO2-2x2x2-binary_restart-scaled-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.451036422535751}] +"UO2-2x2x2-binary_restart-scaled-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.426818554410275}] +"UO2-2x2x2-binary_restart-scaled-3.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.401271299843842}] +"UO2-2x2x2-binary_restart-scaled-4.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.384189078997920}] +"UO2-2x2x2-binary_restart-cs-scaled-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.496049653055763}] +"UO2-2x2x2-binary_restart-cs-scaled-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.466826735735538}] +"UO2-2x2x2-binary_restart-cs-scaled-3.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.436663515106090}] +"UO2-2x2x2-binary_restart-cs-scaled-4.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.419914424522517}] +# Switch from ASCII to binary restart file +"UO2-switch2binary_restart-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.426302152735047}] +"UO2-switch2binary_restart-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.379440574247923}] +"UO2-switch2binary_restart-3.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.372160495540030}] +# Binary restart for shell thermostats +"UO2-2x2x2-binary_restart-cs-5.inp" = [{matcher="M011", tol=9e-10, ref=-118.42118409576369}] +"UO2-2x2x2-binary_restart-cs-6.inp" = [{matcher="M011", tol=3e-09, ref=-118.43760091155949}] +"UO2-2x2x2-binary_restart-cs-7.inp" = [{matcher="M011", tol=4e-09, ref=-118.4369699187377}] +"UO2-2x2x2-binary_restart-cs-8.inp" = [{matcher="M011", tol=5e-09, ref=-118.44029788929353}] +# Non-harmonic core-shell spring potential +"UO2-2x2x2-non-harm-cs.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.471207246616927}] +# GENPOT: Enable units for parameter values +"UO2-2x2x2-genpot_units.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.461096432231159}] +# Switch ensemble with binary restart file +"UO2-2x2x2-binary_restart-npt-nve-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.447361627232752}] +"UO2-2x2x2-binary_restart-npt-nve-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.423550550309457}] +"UO2-2x2x2-binary_restart-npt-nve-cs-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.496676418722132}] +"UO2-2x2x2-binary_restart-npt-nve-cs-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.46820095021982}] +"UO2-2x2x2-binary_restart-nve-npt-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.451043466455289}] +"UO2-2x2x2-binary_restart-nve-npt-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.422933585101291}] +"UO2-2x2x2-binary_restart-nve-npt-cs-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.508379553618425}] +"UO2-2x2x2-binary_restart-nve-npt-cs-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.506726020459837}] +# Cascade section +"UO2-2x2x2-cascade-1.inp" = [{matcher="M011", tol=5e-13, ref=-77.223324647986928}] +# Enable binary restart with core-shell potential from a non-core-shell potential and vice versa +"UO2-2x2x2-nocs2cs-nve-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.451043466455289}] +"UO2-2x2x2-nocs2cs-nve-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.461799043114780}] +"UO2-2x2x2-nocs2cs-nve-3.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.400354384089582}] +"UO2-2x2x2-nocs2cs-nvt-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.451036391549238}] +"UO2-2x2x2-nocs2cs-nvt-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.463066793266336}] +"UO2-2x2x2-nocs2cs-nvt-3.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.402157165972909}] +"UO2-2x2x2-nocs2cs-npt-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.447361627232752}] +"UO2-2x2x2-nocs2cs-npt-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.468476040377197}] +"UO2-2x2x2-nocs2cs-npt-3.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.400614122543701}] +"UO2-2x2x2-nocs2cs-nvt2nve-1.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.451036391549238}] +"UO2-2x2x2-nocs2cs-nvt2nve-2.inp" = [{matcher="M011", tol=1.0E-14, ref=-118.463067373915493}] +"UO2-2x2x2-nocs2cs-nvt2nve-3.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.402162598499288}] +# Fix (BFGS) geometry optimisation for shell models +"UO2-2x2x2-geo_opt-bfgs.inp" = [{matcher="M011", tol=1E-10, ref=-77.448416774070523}] +"UO2-2x2x2-geo_opt-cg.inp" = [{matcher="M011", tol=1E-13, ref=-77.448416774069074}] +"UO2-2x2x2-geo_opt-lbfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-77.448416774070864}] +"UO2-2x2x2-cs-geo_opt-bfgs.inp" = [{matcher="M011", tol=2e-13, ref=-118.53015882785337}] +"UO2-2x2x2-cs-geo_opt-cg.inp" = [{matcher="M011", tol=1e-11, ref=-118.530158827850585}] +"UO2-2x2x2-cs-geo_opt-lbfgs.inp" = [{matcher="M011", tol=3e-14, ref=-118.530158827854791}] +# Enable fixed atom constraint for core-shell models +"UO2-4x4x4-fixd.inp" = [{matcher="M011", tol=9e-14, ref=-619.588154772236749}] +"UO2-4x4x4-cs-fixd.inp" = [{matcher="M043", tol=3.0E-05, ref=8.410097E-03}] +"UO2-4x4x4-cs-fixd-restart.inp" = [{matcher="M044", tol=1.0E-05, ref=1.765517E-02}] +"UO2-4x4x4-cs-fixd-nvt.inp" = [{matcher="M054", tol=1.0E-05, ref=4.107616E-02}] +"UO2-4x4x4-cs-fixd-npt.inp" = [{matcher="M054", tol=1.0E-05, ref=4.598688E-02}] +# Test UO2 force fields with generic input +"UO2-Morelon-5x5x5-cell_opt.inp" = [{matcher="M011", tol=5.0E-13, ref=-1210.562919201563318}] +#EOF diff --git a/tests/Fist/regtest-8/TEST_FILES b/tests/Fist/regtest-8/TEST_FILES deleted file mode 100644 index 6ccf24004b..0000000000 --- a/tests/Fist/regtest-8/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -# GROMOS TOPOLOGY AND CONNECTIVITY TESTS -G87.inp 2 1.0E-14 -0.145433971013E+01 -G87_2.inp 2 1.0E-14 -0.145433971013E+01 -G96.inp 2 1.0E-14 -0.136974966200E+01 -G96_ei_scale.inp 2 1.0E-14 -0.145768067252E+01 -water.inp 2 9e-12 -2.17671791223e-05 -water_vel.inp 2 6e-12 0.000326955141886 -water_2.inp 2 1.0E-14 0.210987116850E-02 -#EOF diff --git a/tests/Fist/regtest-8/TEST_FILES.toml b/tests/Fist/regtest-8/TEST_FILES.toml new file mode 100644 index 0000000000..3f3e0d74c7 --- /dev/null +++ b/tests/Fist/regtest-8/TEST_FILES.toml @@ -0,0 +1,9 @@ +# GROMOS TOPOLOGY AND CONNECTIVITY TESTS +"G87.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.145433971013E+01}] +"G87_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.145433971013E+01}] +"G96.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.136974966200E+01}] +"G96_ei_scale.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.145768067252E+01}] +"water.inp" = [{matcher="M002", tol=9e-12, ref=-2.17671791223e-05}] +"water_vel.inp" = [{matcher="M002", tol=6e-12, ref=0.000326955141886}] +"water_2.inp" = [{matcher="M002", tol=1.0E-14, ref=0.210987116850E-02}] +#EOF diff --git a/tests/Fist/regtest-9/TEST_FILES b/tests/Fist/regtest-9/TEST_FILES deleted file mode 100644 index f34aec7e23..0000000000 --- a/tests/Fist/regtest-9/TEST_FILES +++ /dev/null @@ -1,15 +0,0 @@ -# CSVR thermostat -H2O-32_NVT_CSVR_globF.inp 2 1.0E-14 -0.594494369558E+00 -H2O-32_NVT_CSVR_glob.inp 2 1.0E-14 -0.606158760439E+00 -H2O-32_NVT_CSVR_globR.inp 2 1.0E-14 -0.594494370364E+00 -H2O-32_NVT_CSVR_massF.inp 2 1.0E-14 -0.403115665698E+00 -H2O-32_NVT_CSVR_mass.inp 2 1.0E-14 -0.441280362084E+00 -H2O-32_NVT_CSVR_massR.inp 2 1.0E-14 -0.403115665698E+00 -H2O-32_NVT_CSVR_molF.inp 2 1.0E-14 -0.606477300601E+00 -H2O-32_NVT_CSVR_mol.inp 2 1.0E-14 -0.608903932690E+00 -H2O-32_NVT_CSVR_molR.inp 2 1.0E-14 -0.606477301121E+00 -H2O-32_NPT_CVSR.inp 2 1.0E-14 -0.599486060226E+00 -H2O-32_NPT_CVSR_R.inp 2 1.0E-14 -0.603458129778E+00 -H2O-32_NPT_CVSR_NOSE.inp 2 1.0E-14 -0.598703932963E+00 -H2O-32_NPT_CVSR_NOSE_R.inp 2 1.0E-14 -0.609158139561E+00 -#EOF diff --git a/tests/Fist/regtest-9/TEST_FILES.toml b/tests/Fist/regtest-9/TEST_FILES.toml new file mode 100644 index 0000000000..33441207ef --- /dev/null +++ b/tests/Fist/regtest-9/TEST_FILES.toml @@ -0,0 +1,15 @@ +# CSVR thermostat +"H2O-32_NVT_CSVR_globF.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.594494369558E+00}] +"H2O-32_NVT_CSVR_glob.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.606158760439E+00}] +"H2O-32_NVT_CSVR_globR.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.594494370364E+00}] +"H2O-32_NVT_CSVR_massF.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.403115665698E+00}] +"H2O-32_NVT_CSVR_mass.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.441280362084E+00}] +"H2O-32_NVT_CSVR_massR.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.403115665698E+00}] +"H2O-32_NVT_CSVR_molF.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.606477300601E+00}] +"H2O-32_NVT_CSVR_mol.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.608903932690E+00}] +"H2O-32_NVT_CSVR_molR.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.606477301121E+00}] +"H2O-32_NPT_CVSR.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.599486060226E+00}] +"H2O-32_NPT_CVSR_R.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.603458129778E+00}] +"H2O-32_NPT_CVSR_NOSE.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.598703932963E+00}] +"H2O-32_NPT_CVSR_NOSE_R.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.609158139561E+00}] +#EOF diff --git a/tests/Fist/regtest-allegro/TEST_FILES b/tests/Fist/regtest-allegro/TEST_FILES deleted file mode 100644 index 30be4ff417..0000000000 --- a/tests/Fist/regtest-allegro/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -# Test of Allegro using libtorch https://pytorch.org/cppdocs/installing.html -Si-dp.inp 11 1.0E-12 -305.905681109061788 -water-bulk-sp.inp 11 1.0E-6 -556.070399189654040 -#EOF diff --git a/tests/Fist/regtest-allegro/TEST_FILES.toml b/tests/Fist/regtest-allegro/TEST_FILES.toml new file mode 100644 index 0000000000..ff19fcb0e8 --- /dev/null +++ b/tests/Fist/regtest-allegro/TEST_FILES.toml @@ -0,0 +1,4 @@ +# Test of Allegro using libtorch https://pytorch.org/cppdocs/installing.html +"Si-dp.inp" = [{matcher="M011", tol=1.0E-12, ref=-305.905681109061788}] +"water-bulk-sp.inp" = [{matcher="M011", tol=1.0E-6, ref=-556.070399189654040}] +#EOF diff --git a/tests/Fist/regtest-deepmd/TEST_FILES b/tests/Fist/regtest-deepmd/TEST_FILES.toml similarity index 56% rename from tests/Fist/regtest-deepmd/TEST_FILES rename to tests/Fist/regtest-deepmd/TEST_FILES.toml index 50f18a700f..248c45a29e 100644 --- a/tests/Fist/regtest-deepmd/TEST_FILES +++ b/tests/Fist/regtest-deepmd/TEST_FILES.toml @@ -1,2 +1,2 @@ # Test of DeePMD using libdeepmd_c https://docs.deepmodeling.com/projects/deepmd/en/master/install/install-from-c-library.html -deepmd_water.inp 11 1.0E-6 -17.266752586704772 +"deepmd_water.inp" = [{matcher="M011", tol=1.0E-6, ref=-17.266752586704772}] diff --git a/tests/Fist/regtest-excl-G/TEST_FILES b/tests/Fist/regtest-excl-G/TEST_FILES deleted file mode 100644 index a578fcfe4b..0000000000 --- a/tests/Fist/regtest-excl-G/TEST_FILES +++ /dev/null @@ -1,71 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -ethanol_both_rcut10.0_e1-1_v1-1___G.inp 11 1.0E-14 -0.063879789065085 -ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp 11 1.0E-14 -0.047447252649433 -ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp 11 1.0E-14 -0.041088956064663 -ethanol_both_rcut10.0_e1-1_v1-1__SG.inp 11 1.0E-14 -0.057521492659697 -ethanol_both_rcut10.0_e1-1_v1-2___G.inp 11 1.0E-14 -0.048573877255555 -ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp 11 1.0E-14 -0.032141340839903 -ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp 11 1.0E-14 -0.025787659679435 -ethanol_both_rcut10.0_e1-1_v1-2__SG.inp 11 1.0E-14 -0.042220196274469 -ethanol_both_rcut10.0_e1-1_v1-3___G.inp 11 1.0E-14 -0.045925226164509 -ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp 11 1.0E-14 -0.029492689748857 -ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp 11 1.0E-14 -0.023142340851516 -ethanol_both_rcut10.0_e1-1_v1-3__SG.inp 11 1.0E-14 -0.039574877446549 -ethanol_both_rcut10.0_e1-1_v1-4___G.inp 11 1.0E-14 -0.045839090467255 -ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp 11 1.0E-14 -0.029406554051603 -ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp 11 1.0E-14 -0.023056350669822 -ethanol_both_rcut10.0_e1-1_v1-4__SG.inp 11 1.0E-14 -0.039488887264855 -ethanol_both_rcut10.0_e1-2_v1-1___G.inp 11 1.0E-14 -0.035821910024322 -ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp 11 1.0E-14 -0.031582460516117 -ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp 11 1.0E-14 -0.027340872855647 -ethanol_both_rcut10.0_e1-2_v1-1__SG.inp 11 1.0E-14 -0.031580322453294 -ethanol_both_rcut10.0_e1-2_v1-2___G.inp 11 1.0E-14 -0.020515998214792 -ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp 11 1.0E-14 -0.016276548706587 -ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp 11 1.0E-14 -0.012039576470418 -ethanol_both_rcut10.0_e1-2_v1-2__SG.inp 11 1.0E-14 -0.016279026068066 -ethanol_both_rcut10.0_e1-2_v1-3___G.inp 11 1.0E-14 -0.017867347123746 -ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp 11 1.0E-14 -0.013627897615541 -ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp 11 1.0E-14 -0.009394257642499 -ethanol_both_rcut10.0_e1-2_v1-3__SG.inp 11 1.0E-14 -0.013633707240146 -ethanol_both_rcut10.0_e1-2_v1-4___G.inp 11 1.0E-14 -0.017781211426492 -ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp 11 1.0E-14 -0.013541761918287 -ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp 11 1.0E-14 -0.009308267460805 -ethanol_both_rcut10.0_e1-2_v1-4__SG.inp 11 1.0E-14 -0.013547717058452 -ethanol_both_rcut10.0_e1-3_v1-1___G.inp 11 1.0E-14 -0.021292989615903 -ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp 11 1.0E-14 -0.019827415407600 -ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp 11 1.0E-14 -0.018760891088475 -ethanol_both_rcut10.0_e1-3_v1-1__SG.inp 11 1.0E-14 -0.020226465296415 -ethanol_both_rcut10.0_e1-3_v1-2___G.inp 11 1.0E-14 -0.005987077806373 -ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp 11 1.0E-14 -0.004521503598070 -ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp 11 1.0E-14 -0.003459594703247 -ethanol_both_rcut10.0_e1-3_v1-2__SG.inp 11 1.0E-14 -0.004925168911187 -ethanol_both_rcut10.0_e1-3_v1-3___G.inp 11 1.0E-14 -0.003338426715327 -ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp 11 1.0E-14 -0.001872852507024 -ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp 11 1.0E-14 -0.000814275875328 -ethanol_both_rcut10.0_e1-3_v1-3__SG.inp 11 1.0E-14 -0.002279850083268 -ethanol_both_rcut10.0_e1-3_v1-4___G.inp 11 1.0E-14 -0.003252291018073 -ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp 11 1.0E-14 -0.001786716809771 -ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp 11 3e-12 -0.000728285693633 -ethanol_both_rcut10.0_e1-3_v1-4__SG.inp 11 1.0E-14 -0.002193859901574 -ethanol_both_rcut10.0_e1-4_v1-1___G.inp 11 1.0E-14 -0.013785969306490 -ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp 11 1.0E-14 -0.013785969306494 -ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp 11 1.0E-14 -0.015365331029956 -ethanol_both_rcut10.0_e1-4_v1-1__SG.inp 11 1.0E-14 -0.015365331029952 -ethanol_both_rcut10.0_e1-4_v1-2___G.inp 11 1.0E-14 0.001519942503040 -ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 11 1.0E-14 0.001519942503036 -ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp 11 1.0E-14 -0.000064034644727 -ethanol_both_rcut10.0_e1-4_v1-2__SG.inp 11 1.0E-14 -0.000064034644724 -ethanol_both_rcut10.0_e1-4_v1-3___G.inp 11 1.0E-14 0.004168593594086 -ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 11 1.0E-14 0.004168593594083 -ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 11 1.0E-14 0.002581284183192 -ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 11 1.0E-14 0.002581284183195 -ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11 1.0E-14 0.004254729291340 -ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 11 1.0E-14 0.004254729291336 -ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 11 1.0E-14 0.002667274364886 -ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 11 1.0E-14 0.002667274364889 -#EOF diff --git a/tests/Fist/regtest-excl-G/TEST_FILES.toml b/tests/Fist/regtest-excl-G/TEST_FILES.toml new file mode 100644 index 0000000000..f550e28a0c --- /dev/null +++ b/tests/Fist/regtest-excl-G/TEST_FILES.toml @@ -0,0 +1,71 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"ethanol_both_rcut10.0_e1-1_v1-1___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.063879789065085}] +"ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.047447252649433}] +"ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.041088956064663}] +"ethanol_both_rcut10.0_e1-1_v1-1__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.057521492659697}] +"ethanol_both_rcut10.0_e1-1_v1-2___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.048573877255555}] +"ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.032141340839903}] +"ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.025787659679435}] +"ethanol_both_rcut10.0_e1-1_v1-2__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.042220196274469}] +"ethanol_both_rcut10.0_e1-1_v1-3___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.045925226164509}] +"ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.029492689748857}] +"ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.023142340851516}] +"ethanol_both_rcut10.0_e1-1_v1-3__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.039574877446549}] +"ethanol_both_rcut10.0_e1-1_v1-4___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.045839090467255}] +"ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.029406554051603}] +"ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.023056350669822}] +"ethanol_both_rcut10.0_e1-1_v1-4__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.039488887264855}] +"ethanol_both_rcut10.0_e1-2_v1-1___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.035821910024322}] +"ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.031582460516117}] +"ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.027340872855647}] +"ethanol_both_rcut10.0_e1-2_v1-1__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.031580322453294}] +"ethanol_both_rcut10.0_e1-2_v1-2___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.020515998214792}] +"ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.016276548706587}] +"ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.012039576470418}] +"ethanol_both_rcut10.0_e1-2_v1-2__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.016279026068066}] +"ethanol_both_rcut10.0_e1-2_v1-3___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.017867347123746}] +"ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.013627897615541}] +"ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.009394257642499}] +"ethanol_both_rcut10.0_e1-2_v1-3__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.013633707240146}] +"ethanol_both_rcut10.0_e1-2_v1-4___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.017781211426492}] +"ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.013541761918287}] +"ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.009308267460805}] +"ethanol_both_rcut10.0_e1-2_v1-4__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.013547717058452}] +"ethanol_both_rcut10.0_e1-3_v1-1___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.021292989615903}] +"ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.019827415407600}] +"ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.018760891088475}] +"ethanol_both_rcut10.0_e1-3_v1-1__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.020226465296415}] +"ethanol_both_rcut10.0_e1-3_v1-2___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.005987077806373}] +"ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.004521503598070}] +"ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.003459594703247}] +"ethanol_both_rcut10.0_e1-3_v1-2__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.004925168911187}] +"ethanol_both_rcut10.0_e1-3_v1-3___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.003338426715327}] +"ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.001872852507024}] +"ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.000814275875328}] +"ethanol_both_rcut10.0_e1-3_v1-3__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.002279850083268}] +"ethanol_both_rcut10.0_e1-3_v1-4___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.003252291018073}] +"ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.001786716809771}] +"ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp" = [{matcher="M011", tol=3e-12, ref=-0.000728285693633}] +"ethanol_both_rcut10.0_e1-3_v1-4__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.002193859901574}] +"ethanol_both_rcut10.0_e1-4_v1-1___G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.013785969306490}] +"ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.013785969306494}] +"ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.015365331029956}] +"ethanol_both_rcut10.0_e1-4_v1-1__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.015365331029952}] +"ethanol_both_rcut10.0_e1-4_v1-2___G.inp" = [{matcher="M011", tol=1.0E-14, ref=0.001519942503040}] +"ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=0.001519942503036}] +"ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.000064034644727}] +"ethanol_both_rcut10.0_e1-4_v1-2__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.000064034644724}] +"ethanol_both_rcut10.0_e1-4_v1-3___G.inp" = [{matcher="M011", tol=1.0E-14, ref=0.004168593594086}] +"ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=0.004168593594083}] +"ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=0.002581284183192}] +"ethanol_both_rcut10.0_e1-4_v1-3__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=0.002581284183195}] +"ethanol_both_rcut10.0_e1-4_v1-4___G.inp" = [{matcher="M011", tol=1.0E-14, ref=0.004254729291340}] +"ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp" = [{matcher="M011", tol=1.0E-14, ref=0.004254729291336}] +"ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp" = [{matcher="M011", tol=1.0E-14, ref=0.002667274364886}] +"ethanol_both_rcut10.0_e1-4_v1-4__SG.inp" = [{matcher="M011", tol=1.0E-14, ref=0.002667274364889}] +#EOF diff --git a/tests/Fist/regtest-excl-R/TEST_FILES b/tests/Fist/regtest-excl-R/TEST_FILES deleted file mode 100644 index c8fb16fe94..0000000000 --- a/tests/Fist/regtest-excl-R/TEST_FILES +++ /dev/null @@ -1,71 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -ethanol_both_rcut10.0_e1-1_v1-1___R.inp 11 3e-14 -0.067825285296427 -ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp 11 4e-14 -0.051399456590101 -ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp 11 1.0E-14 -0.041787424987134 -ethanol_both_rcut10.0_e1-1_v1-1__SR.inp 11 1.0E-14 -0.058213303930123 -ethanol_both_rcut10.0_e1-1_v1-2___R.inp 11 1.0E-14 -0.052519373486897 -ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp 11 6e-14 -0.036093544780570 -ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp 11 1.0E-14 -0.026486128601906 -ethanol_both_rcut10.0_e1-1_v1-2__SR.inp 11 1.0E-14 -0.042912007544895 -ethanol_both_rcut10.0_e1-1_v1-3___R.inp 11 1.0E-14 -0.049870722395851 -ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp 11 1.0E-14 -0.033444893689524 -ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp 11 1.0E-14 -0.023840809773987 -ethanol_both_rcut10.0_e1-1_v1-3__SR.inp 11 1.0E-14 -0.040266688716976 -ethanol_both_rcut10.0_e1-1_v1-4___R.inp 11 1.0E-14 -0.049784586698598 -ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp 11 1.0E-14 -0.033358757992271 -ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp 11 1.0E-14 -0.023754819592293 -ethanol_both_rcut10.0_e1-1_v1-4__SR.inp 11 5e-14 -0.040180698535282 -ethanol_both_rcut10.0_e1-2_v1-1___R.inp 11 1.0E-14 -0.039767406255664 -ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp 11 1.0E-14 -0.035534664456785 -ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp 11 1.0E-14 -0.028039341778118 -ethanol_both_rcut10.0_e1-2_v1-1__SR.inp 11 1.0E-14 -0.032272133723720 -ethanol_both_rcut10.0_e1-2_v1-2___R.inp 11 1.0E-14 -0.024461494446134 -ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp 11 1e-13 -0.020228752647254 -ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp 11 1.0E-14 -0.012738045392889 -ethanol_both_rcut10.0_e1-2_v1-2__SR.inp 11 1.0E-14 -0.016970837338492 -ethanol_both_rcut10.0_e1-2_v1-3___R.inp 11 1.0E-14 -0.021812843355088 -ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp 11 1.0E-14 -0.017580101556208 -ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp 11 1.0E-14 -0.010092726564970 -ethanol_both_rcut10.0_e1-2_v1-3__SR.inp 11 1.0E-14 -0.014325518510573 -ethanol_both_rcut10.0_e1-2_v1-4___R.inp 11 1.0E-14 -0.021726707657834 -ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp 11 1.0E-14 -0.017493965858955 -ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp 11 1.0E-14 -0.010006736383276 -ethanol_both_rcut10.0_e1-2_v1-4__SR.inp 11 1E-13 -0.014239528328878001 -ethanol_both_rcut10.0_e1-3_v1-1___R.inp 11 1.0E-14 -0.025238485847246 -ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp 11 1.0E-14 -0.023779619348268 -ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp 11 1.0E-14 -0.019459360010946 -ethanol_both_rcut10.0_e1-3_v1-1__SR.inp 11 1.0E-14 -0.020918276566842 -ethanol_both_rcut10.0_e1-3_v1-2___R.inp 11 1.0E-14 -0.009932574037716 -ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp 11 1.0E-14 -0.008473707538738 -ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp 11 1.0E-14 -0.004158063625718 -ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11 1.0E-14 -0.005616980181613 -ethanol_both_rcut10.0_e1-3_v1-3___R.inp 11 1.0E-14 -0.007283922946670 -ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp 11 1.0E-14 -0.005825056447692 -ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11 1.0E-14 -0.001512744797799 -ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11 1.0E-14 -0.002971661353694 -ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11 1.0E-14 -0.007197787249416 -ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11 1.0E-14 -0.005738920750438 -ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1e-12 -0.001426754616104 -ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11 1.0E-14 -0.002885671172000 -ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11 1.0E-14 -0.017731465537833 -ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11 1.0E-14 -0.017738173247161 -ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp 11 1.0E-14 -0.016063799952427 -ethanol_both_rcut10.0_e1-4_v1-1__SR.inp 11 1.0E-14 -0.016057142300378 -ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11 1.0E-14 -0.002425553728303 -ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp 11 1.0E-14 -0.002432261437631 -ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp 11 1.0E-14 -0.000762503567198 -ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11 1.0E-14 -0.000755845915150 -ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9e-12 0.000223097362743 -ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 1.0E-14 0.000216389653415 -ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11 1.0E-14 0.001882815260721 -ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0E-14 0.001889472912769 -ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0E-14 0.000309233059997 -ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0E-14 0.000302525350669 -ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0E-14 0.001968805442415 -ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0E-14 0.001975463094463 -#EOF diff --git a/tests/Fist/regtest-excl-R/TEST_FILES.toml b/tests/Fist/regtest-excl-R/TEST_FILES.toml new file mode 100644 index 0000000000..c0219c7bd3 --- /dev/null +++ b/tests/Fist/regtest-excl-R/TEST_FILES.toml @@ -0,0 +1,71 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"ethanol_both_rcut10.0_e1-1_v1-1___R.inp" = [{matcher="M011", tol=3e-14, ref=-0.067825285296427}] +"ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp" = [{matcher="M011", tol=4e-14, ref=-0.051399456590101}] +"ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.041787424987134}] +"ethanol_both_rcut10.0_e1-1_v1-1__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.058213303930123}] +"ethanol_both_rcut10.0_e1-1_v1-2___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.052519373486897}] +"ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp" = [{matcher="M011", tol=6e-14, ref=-0.036093544780570}] +"ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.026486128601906}] +"ethanol_both_rcut10.0_e1-1_v1-2__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.042912007544895}] +"ethanol_both_rcut10.0_e1-1_v1-3___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.049870722395851}] +"ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.033444893689524}] +"ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.023840809773987}] +"ethanol_both_rcut10.0_e1-1_v1-3__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.040266688716976}] +"ethanol_both_rcut10.0_e1-1_v1-4___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.049784586698598}] +"ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.033358757992271}] +"ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.023754819592293}] +"ethanol_both_rcut10.0_e1-1_v1-4__SR.inp" = [{matcher="M011", tol=5e-14, ref=-0.040180698535282}] +"ethanol_both_rcut10.0_e1-2_v1-1___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.039767406255664}] +"ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.035534664456785}] +"ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.028039341778118}] +"ethanol_both_rcut10.0_e1-2_v1-1__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.032272133723720}] +"ethanol_both_rcut10.0_e1-2_v1-2___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.024461494446134}] +"ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp" = [{matcher="M011", tol=1e-13, ref=-0.020228752647254}] +"ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.012738045392889}] +"ethanol_both_rcut10.0_e1-2_v1-2__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.016970837338492}] +"ethanol_both_rcut10.0_e1-2_v1-3___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.021812843355088}] +"ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.017580101556208}] +"ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.010092726564970}] +"ethanol_both_rcut10.0_e1-2_v1-3__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.014325518510573}] +"ethanol_both_rcut10.0_e1-2_v1-4___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.021726707657834}] +"ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.017493965858955}] +"ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.010006736383276}] +"ethanol_both_rcut10.0_e1-2_v1-4__SR.inp" = [{matcher="M011", tol=1E-13, ref=-0.014239528328878001}] +"ethanol_both_rcut10.0_e1-3_v1-1___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.025238485847246}] +"ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.023779619348268}] +"ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.019459360010946}] +"ethanol_both_rcut10.0_e1-3_v1-1__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.020918276566842}] +"ethanol_both_rcut10.0_e1-3_v1-2___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.009932574037716}] +"ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.008473707538738}] +"ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.004158063625718}] +"ethanol_both_rcut10.0_e1-3_v1-2__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.005616980181613}] +"ethanol_both_rcut10.0_e1-3_v1-3___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.007283922946670}] +"ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.005825056447692}] +"ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.001512744797799}] +"ethanol_both_rcut10.0_e1-3_v1-3__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.002971661353694}] +"ethanol_both_rcut10.0_e1-3_v1-4___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.007197787249416}] +"ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.005738920750438}] +"ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp" = [{matcher="M011", tol=1e-12, ref=-0.001426754616104}] +"ethanol_both_rcut10.0_e1-3_v1-4__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.002885671172000}] +"ethanol_both_rcut10.0_e1-4_v1-1___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.017731465537833}] +"ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.017738173247161}] +"ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.016063799952427}] +"ethanol_both_rcut10.0_e1-4_v1-1__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.016057142300378}] +"ethanol_both_rcut10.0_e1-4_v1-2___R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.002425553728303}] +"ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.002432261437631}] +"ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.000762503567198}] +"ethanol_both_rcut10.0_e1-4_v1-2__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.000755845915150}] +"ethanol_both_rcut10.0_e1-4_v1-3___R.inp" = [{matcher="M011", tol=9e-12, ref=0.000223097362743}] +"ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=0.000216389653415}] +"ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=0.001882815260721}] +"ethanol_both_rcut10.0_e1-4_v1-3__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=0.001889472912769}] +"ethanol_both_rcut10.0_e1-4_v1-4___R.inp" = [{matcher="M011", tol=1.0E-14, ref=0.000309233059997}] +"ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp" = [{matcher="M011", tol=1.0E-14, ref=0.000302525350669}] +"ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp" = [{matcher="M011", tol=1.0E-14, ref=0.001968805442415}] +"ethanol_both_rcut10.0_e1-4_v1-4__SR.inp" = [{matcher="M011", tol=1.0E-14, ref=0.001975463094463}] +#EOF diff --git a/tests/Fist/regtest-field/TEST_FILES b/tests/Fist/regtest-field/TEST_FILES deleted file mode 100644 index 2dad1cd2d3..0000000000 --- a/tests/Fist/regtest-field/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -# ANGULAR VELOCITY -efield.inp 0 -dfield.inp 0 -efield_md.inp 2 1.0E-14 0.374760458659E-02 -#EOF diff --git a/tests/Fist/regtest-field/TEST_FILES.toml b/tests/Fist/regtest-field/TEST_FILES.toml new file mode 100644 index 0000000000..a7820984b8 --- /dev/null +++ b/tests/Fist/regtest-field/TEST_FILES.toml @@ -0,0 +1,5 @@ +# ANGULAR VELOCITY +"efield.inp" = [] +"dfield.inp" = [] +"efield_md.inp" = [{matcher="M002", tol=1.0E-14, ref=0.374760458659E-02}] +#EOF diff --git a/tests/Fist/regtest-gauss/TEST_FILES b/tests/Fist/regtest-gauss/TEST_FILES deleted file mode 100644 index 744685daeb..0000000000 --- a/tests/Fist/regtest-gauss/TEST_FILES +++ /dev/null @@ -1,37 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -# systematic tests of all combations of ions with core-shell atoms -# and also of gaussian ions/shells and point shells. the energy -# obtained with a python script is included in the first line -# of each input -gsscs-gsscs.inp 11 1.0E-14 -0.157193249321371 -gss-gsscs.inp 11 1.0E-14 -0.178953914220066 -gss-gss.inp 11 1.0E-14 -0.141427140569007 -gss-pntcs.inp 11 1.0E-14 -0.166636417376163 -pntcs-gsscs.inp 11 1.0E-14 -0.206348926910702 -pntcs-pntcs.inp 11 1.0E-14 -0.202570939121215 -pnt-gsscs.inp 11 1.0E-14 -0.213789292944910 -pnt-gss.inp 11 1.0E-14 -0.191065289715061 -pnt-pntcs.inp 11 1.0E-14 -0.206857725628395 -pnt-pnt.inp 11 1.0E-14 -0.205901899421172 -# manually checked the SR contribution to the electrostatic energy -gcd.gcd.inp 11 1.0E-14 -0.237489897094127 -gcd.pcd.inp 11 1.0E-14 -0.210803365501400 -gc_.gcd.inp 11 1.0E-14 -0.195304427242750 -gc_.gq_.inp 11 1.0E-14 -0.240496263356153 -gc_.pcd.inp 11 1.0E-14 -0.186788602367862 -g_d.g_d.inp 11 1.0E-14 0.002890736790409 -g_d.p_d.inp 11 1.0E-14 0.001676117356686 -pcd.gcd.inp 11 1.0E-14 -0.210803365501400 -pcd.pcd.inp 11 1.0E-14 -0.247802765044786 -pc_.gcd.inp 11 1.0E-14 -0.186788602367862 -pc_.gq_.inp 11 1.0E-14 -0.212546527552354 -pc_.pcd.inp 11 1.0E-14 -0.190337985083343 -pc_.pq_.inp 11 1.0E-14 -0.251871329336476 -p_d.g_d.inp 11 1.0E-14 0.001676117356686 -p_d.p_d.inp 11 1.0E-14 0.003912081049702 -#EOF diff --git a/tests/Fist/regtest-gauss/TEST_FILES.toml b/tests/Fist/regtest-gauss/TEST_FILES.toml new file mode 100644 index 0000000000..611faab974 --- /dev/null +++ b/tests/Fist/regtest-gauss/TEST_FILES.toml @@ -0,0 +1,37 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +# systematic tests of all combations of ions with core-shell atoms +# and also of gaussian ions/shells and point shells. the energy +# obtained with a python script is included in the first line +# of each input +"gsscs-gsscs.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.157193249321371}] +"gss-gsscs.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.178953914220066}] +"gss-gss.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.141427140569007}] +"gss-pntcs.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.166636417376163}] +"pntcs-gsscs.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.206348926910702}] +"pntcs-pntcs.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.202570939121215}] +"pnt-gsscs.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.213789292944910}] +"pnt-gss.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.191065289715061}] +"pnt-pntcs.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.206857725628395}] +"pnt-pnt.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.205901899421172}] +# manually checked the SR contribution to the electrostatic energy +"gcd.gcd.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.237489897094127}] +"gcd.pcd.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.210803365501400}] +"gc_.gcd.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.195304427242750}] +"gc_.gq_.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.240496263356153}] +"gc_.pcd.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.186788602367862}] +"g_d.g_d.inp" = [{matcher="M011", tol=1.0E-14, ref=0.002890736790409}] +"g_d.p_d.inp" = [{matcher="M011", tol=1.0E-14, ref=0.001676117356686}] +"pcd.gcd.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.210803365501400}] +"pcd.pcd.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.247802765044786}] +"pc_.gcd.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.186788602367862}] +"pc_.gq_.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.212546527552354}] +"pc_.pcd.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.190337985083343}] +"pc_.pq_.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.251871329336476}] +"p_d.g_d.inp" = [{matcher="M011", tol=1.0E-14, ref=0.001676117356686}] +"p_d.p_d.inp" = [{matcher="M011", tol=1.0E-14, ref=0.003912081049702}] +#EOF diff --git a/tests/Fist/regtest-nequip/TEST_FILES b/tests/Fist/regtest-nequip/TEST_FILES deleted file mode 100644 index 88a22f2c80..0000000000 --- a/tests/Fist/regtest-nequip/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -# Test of NequIP using libtorch https://pytorch.org/cppdocs/installing.html -water-sp.inp 11 1.0E-6 -17.195440909240052 -water-bulk-dp.inp 31 1.0E-9 3.78036960937E+04 -#EOF diff --git a/tests/Fist/regtest-nequip/TEST_FILES.toml b/tests/Fist/regtest-nequip/TEST_FILES.toml new file mode 100644 index 0000000000..3afd869379 --- /dev/null +++ b/tests/Fist/regtest-nequip/TEST_FILES.toml @@ -0,0 +1,4 @@ +# Test of NequIP using libtorch https://pytorch.org/cppdocs/installing.html +"water-sp.inp" = [{matcher="M011", tol=1.0E-6, ref=-17.195440909240052}] +"water-bulk-dp.inp" = [{matcher="M031", tol=1.0E-9, ref=3.78036960937E+04}] +#EOF diff --git a/tests/Fist/regtest-opt/TEST_FILES b/tests/Fist/regtest-opt/TEST_FILES deleted file mode 100644 index 203ea09a63..0000000000 --- a/tests/Fist/regtest-opt/TEST_FILES +++ /dev/null @@ -1,61 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# for details see cp2k/tools/do_regtest -# -# Geometry optimisation -geo_opt_bfgs.inp 11 1.0E-14 -35.282422070543703 -geo_opt_cg_2pnt.inp 11 2e-14 -35.282422123859703 -geo_opt_cg_fit.inp 11 1.0E-12 -35.2824221258401 -geo_opt_cg_gold.inp 11 1.0E-14 -35.282422125930793 -geo_opt_lbfgs.inp 11 1.0E-14 -35.282422125160856 -# Direct cell optimisation (combined geometry and cell optimiser) -cell_opt_direct_bfgs.inp 11 1.0E-14 -35.644084205321462 -cell_opt_direct_cg_2pnt.inp 11 1.0E-14 -35.644084205340675 -cell_opt_direct_cg_gold.inp 11 4e-10 -35.644084195146633 -cell_opt_direct_lbfgs.inp 11 3.0E-11 -35.644084204213243 -# Cell optimisation -cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0E-14 -35.644084174653557 -cell_opt_bfgs_geo_opt_lbfgs.inp 11 8e-10 -35.644084152053679 -cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1e-11 -35.644084203937524 -cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09 -35.644084203808582 -cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09 -35.644084195558335 -# Geometry optimisation using core-shell models -cs_geo_opt_bfgs.inp 11 1.0E-14 -34.165775691654950 -cs_geo_opt_cg_2pnt.inp 11 2e-14 -34.165775860241943 -cs_geo_opt_cg_fit.inp 11 1.0E-11 -34.165775838192260 -cs_geo_opt_cg_gold.inp 11 1.0E-14 -34.165775835825670 -cs_geo_opt_lbfgs.inp 11 1.0E-14 -34.165775670048319 -# Direct cell optimisation using core-shell models -cs_cell_opt_direct_bfgs.inp 11 1.0E-14 -34.187395867233498 -cs_cell_opt_direct_cg_2pnt.inp 11 1.0E-14 -34.187395869049013 -cs_cell_opt_direct_cg_gold.inp 11 5e-11 -34.187395868578747 -cs_cell_opt_direct_lbfgs.inp 11 1.0E-14 -34.18739586621215 -# Cell optimisation using core-shell models -cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0E-14 -34.187394923767854 -cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2e-08 -34.187395701823966 -cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2e-12 -34.187395859433593 -cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09 -34.187395863249009 -cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09 -34.187395819688689 -# Test parsing of products -mc_cs_geo_opt_lbfgs.inp 11 1e-08 -136.663104867266583 -# Cell symmetry constraint -cell_sym_cubic.inp 11 1e-10 -129.12247913626771 -cell_sym_hexagonal_gamma_120.inp 11 4e-09 -129.05206532631195 -cell_sym_hexagonal_gamma_60.inp 11 4e-09 -129.05206533232612 -cell_sym_hexagonal.inp 11 4e-09 -129.05206533232612 -cell_sym_monoclinic.inp 11 3e-09 -129.28637033131494 -cell_sym_monoclinic_gamma_ab.inp 11 3e-09 -129.23692670296523 -cell_sym_none.inp 11 4e-09 -129.28637032411459 -cell_sym_orthorhombic.inp 11 1E-11 -129.28636945323004 -cell_sym_rhombohedral.inp 11 1E-13 -129.03437105082563 -cell_sym_tetragonal_ab.inp 11 2e-09 -129.2369243617301 -cell_sym_tetragonal_ac.inp 11 2e-08 -129.22195126442756 -cell_sym_tetragonal_bc.inp 11 1E-13 -129.12318608682179 -cell_sym_tetragonal.inp 11 2e-09 -129.2369243617301 -cell_sym_triclinic.inp 11 2e-09 -129.28637032103501 -# Cell optimisation constraint -cell_opt_constraint_none.inp 11 1.0E-10 -1210.562919201514887 -cell_opt_constraint_xy.inp 11 1.0E-10 -1210.460826328278017 -cell_opt_constraint_z.inp 11 1.0E-10 -1210.524637046745283 -#EOF diff --git a/tests/Fist/regtest-opt/TEST_FILES.toml b/tests/Fist/regtest-opt/TEST_FILES.toml new file mode 100644 index 0000000000..b806b2f5a7 --- /dev/null +++ b/tests/Fist/regtest-opt/TEST_FILES.toml @@ -0,0 +1,61 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# for details see cp2k/tools/do_regtest +# +# Geometry optimisation +"geo_opt_bfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-35.282422070543703}] +"geo_opt_cg_2pnt.inp" = [{matcher="M011", tol=2e-14, ref=-35.282422123859703}] +"geo_opt_cg_fit.inp" = [{matcher="M011", tol=1.0E-12, ref=-35.2824221258401}] +"geo_opt_cg_gold.inp" = [{matcher="M011", tol=1.0E-14, ref=-35.282422125930793}] +"geo_opt_lbfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-35.282422125160856}] +# Direct cell optimisation (combined geometry and cell optimiser) +"cell_opt_direct_bfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-35.644084205321462}] +"cell_opt_direct_cg_2pnt.inp" = [{matcher="M011", tol=1.0E-14, ref=-35.644084205340675}] +"cell_opt_direct_cg_gold.inp" = [{matcher="M011", tol=4e-10, ref=-35.644084195146633}] +"cell_opt_direct_lbfgs.inp" = [{matcher="M011", tol=3.0E-11, ref=-35.644084204213243}] +# Cell optimisation +"cell_opt_bfgs_geo_opt_bfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-35.644084174653557}] +"cell_opt_bfgs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=8e-10, ref=-35.644084152053679}] +"cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp" = [{matcher="M011", tol=1e-11, ref=-35.644084203937524}] +"cell_opt_cg_2pnt_geo_opt_lbfgs.inp" = [{matcher="M011", tol=2e-09, ref=-35.644084203808582}] +"cell_opt_lbfgs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=4e-09, ref=-35.644084195558335}] +# Geometry optimisation using core-shell models +"cs_geo_opt_bfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.165775691654950}] +"cs_geo_opt_cg_2pnt.inp" = [{matcher="M011", tol=2e-14, ref=-34.165775860241943}] +"cs_geo_opt_cg_fit.inp" = [{matcher="M011", tol=1.0E-11, ref=-34.165775838192260}] +"cs_geo_opt_cg_gold.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.165775835825670}] +"cs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.165775670048319}] +# Direct cell optimisation using core-shell models +"cs_cell_opt_direct_bfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.187395867233498}] +"cs_cell_opt_direct_cg_2pnt.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.187395869049013}] +"cs_cell_opt_direct_cg_gold.inp" = [{matcher="M011", tol=5e-11, ref=-34.187395868578747}] +"cs_cell_opt_direct_lbfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.18739586621215}] +# Cell optimisation using core-shell models +"cs_cell_opt_bfgs_geo_opt_bfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.187394923767854}] +"cs_cell_opt_bfgs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=2e-08, ref=-34.187395701823966}] +"cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp" = [{matcher="M011", tol=2e-12, ref=-34.187395859433593}] +"cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp" = [{matcher="M011", tol=2e-09, ref=-34.187395863249009}] +"cs_cell_opt_lbfgs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=4e-09, ref=-34.187395819688689}] +# Test parsing of products +"mc_cs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=1e-08, ref=-136.663104867266583}] +# Cell symmetry constraint +"cell_sym_cubic.inp" = [{matcher="M011", tol=1e-10, ref=-129.12247913626771}] +"cell_sym_hexagonal_gamma_120.inp" = [{matcher="M011", tol=4e-09, ref=-129.05206532631195}] +"cell_sym_hexagonal_gamma_60.inp" = [{matcher="M011", tol=4e-09, ref=-129.05206533232612}] +"cell_sym_hexagonal.inp" = [{matcher="M011", tol=4e-09, ref=-129.05206533232612}] +"cell_sym_monoclinic.inp" = [{matcher="M011", tol=3e-09, ref=-129.28637033131494}] +"cell_sym_monoclinic_gamma_ab.inp" = [{matcher="M011", tol=3e-09, ref=-129.23692670296523}] +"cell_sym_none.inp" = [{matcher="M011", tol=4e-09, ref=-129.28637032411459}] +"cell_sym_orthorhombic.inp" = [{matcher="M011", tol=1E-11, ref=-129.28636945323004}] +"cell_sym_rhombohedral.inp" = [{matcher="M011", tol=1E-13, ref=-129.03437105082563}] +"cell_sym_tetragonal_ab.inp" = [{matcher="M011", tol=2e-09, ref=-129.2369243617301}] +"cell_sym_tetragonal_ac.inp" = [{matcher="M011", tol=2e-08, ref=-129.22195126442756}] +"cell_sym_tetragonal_bc.inp" = [{matcher="M011", tol=1E-13, ref=-129.12318608682179}] +"cell_sym_tetragonal.inp" = [{matcher="M011", tol=2e-09, ref=-129.2369243617301}] +"cell_sym_triclinic.inp" = [{matcher="M011", tol=2e-09, ref=-129.28637032103501}] +# Cell optimisation constraint +"cell_opt_constraint_none.inp" = [{matcher="M011", tol=1.0E-10, ref=-1210.562919201514887}] +"cell_opt_constraint_xy.inp" = [{matcher="M011", tol=1.0E-10, ref=-1210.460826328278017}] +"cell_opt_constraint_z.inp" = [{matcher="M011", tol=1.0E-10, ref=-1210.524637046745283}] +#EOF diff --git a/tests/Fist/regtest-plumed2/TEST_FILES b/tests/Fist/regtest-plumed2/TEST_FILES.toml similarity index 77% rename from tests/Fist/regtest-plumed2/TEST_FILES rename to tests/Fist/regtest-plumed2/TEST_FILES.toml index a289b06157..978d543942 100644 --- a/tests/Fist/regtest-plumed2/TEST_FILES +++ b/tests/Fist/regtest-plumed2/TEST_FILES.toml @@ -5,5 +5,5 @@ # for details see cp2k/tools/do_regtest # # dang-chang model -water.inp 11 1.0E-14 -0.000258715302443 +"water.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.000258715302443}] #EOF diff --git a/tests/Fist/regtest-pol/TEST_FILES b/tests/Fist/regtest-pol/TEST_FILES deleted file mode 100644 index 092caf173e..0000000000 --- a/tests/Fist/regtest-pol/TEST_FILES +++ /dev/null @@ -1,27 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -# dang-chang model -H2O-dimer-dangchang.inp 2 1.0E-14 -0.707149464407E-02 -H2OandI-dangchang.inp 2 8e-12 -2.64972264736 -deca_cg.inp 11 1.0E-14 -0.710872118265617 -deca_sc.inp 11 2e-14 -0.25277947127245998 -ethanol_cg.inp 11 1.0E-14 -0.092377428773621 -ethanol_sc.inp 11 1.0E-14 -0.092377428770884 -nacl_cg.inp 11 6e-14 -160.30385418395463 -nacl_sc.inp 11 3e-14 -160.30385418386331 -quartz_cg.inp 2 1.0E-14 0.110910625643E+02 -quartz_sc.inp 2 1.0E-14 0.110910625668E+02 -#BMHFTD and inducible dipole damping -flibe.inp 2 1.0E-14 -0.117512040363E+01 -fli_small1.inp 11 1.0E-14 1.310083443876858 -fli_small2.inp 11 1.0E-14 -0.280532103030175 -fli_small3.inp 11 1.0E-14 -0.204261021617205 -KCl.inp 11 1.0E-14 -24.179348645557010 -# test printing of md trajectory with alias kind instead of element and read with reftraj -H2O-dimer-dangchang-2.inp 2 1.0E-14 -0.707149464407E-02 -H2O-dimer-ref.inp 0 -#EOF diff --git a/tests/Fist/regtest-pol/TEST_FILES.toml b/tests/Fist/regtest-pol/TEST_FILES.toml new file mode 100644 index 0000000000..b298f394f8 --- /dev/null +++ b/tests/Fist/regtest-pol/TEST_FILES.toml @@ -0,0 +1,27 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +# dang-chang model +"H2O-dimer-dangchang.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.707149464407E-02}] +"H2OandI-dangchang.inp" = [{matcher="M002", tol=8e-12, ref=-2.64972264736}] +"deca_cg.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.710872118265617}] +"deca_sc.inp" = [{matcher="M011", tol=2e-14, ref=-0.25277947127245998}] +"ethanol_cg.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.092377428773621}] +"ethanol_sc.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.092377428770884}] +"nacl_cg.inp" = [{matcher="M011", tol=6e-14, ref=-160.30385418395463}] +"nacl_sc.inp" = [{matcher="M011", tol=3e-14, ref=-160.30385418386331}] +"quartz_cg.inp" = [{matcher="M002", tol=1.0E-14, ref=0.110910625643E+02}] +"quartz_sc.inp" = [{matcher="M002", tol=1.0E-14, ref=0.110910625668E+02}] +#BMHFTD and inducible dipole damping +"flibe.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.117512040363E+01}] +"fli_small1.inp" = [{matcher="M011", tol=1.0E-14, ref=1.310083443876858}] +"fli_small2.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.280532103030175}] +"fli_small3.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.204261021617205}] +"KCl.inp" = [{matcher="M011", tol=1.0E-14, ref=-24.179348645557010}] +# test printing of md trajectory with alias kind instead of element and read with reftraj +"H2O-dimer-dangchang-2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.707149464407E-02}] +"H2O-dimer-ref.inp" = [] +#EOF diff --git a/tests/Fist/regtest-quip/TEST_FILES b/tests/Fist/regtest-quip/TEST_FILES deleted file mode 100644 index 072c09d502..0000000000 --- a/tests/Fist/regtest-quip/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -# Test of QUIP package from http://www.libatoms.org -Quip_Cu_LJ.inp 11 1.0E-14 1232949.871903293998912 -#EOF diff --git a/tests/Fist/regtest-quip/TEST_FILES.toml b/tests/Fist/regtest-quip/TEST_FILES.toml new file mode 100644 index 0000000000..715877479f --- /dev/null +++ b/tests/Fist/regtest-quip/TEST_FILES.toml @@ -0,0 +1,3 @@ +# Test of QUIP package from http://www.libatoms.org +"Quip_Cu_LJ.inp" = [{matcher="M011", tol=1.0E-14, ref=1232949.871903293998912}] +#EOF diff --git a/tests/Fist/regtest-spgr/TEST_FILES b/tests/Fist/regtest-spgr/TEST_FILES.toml similarity index 72% rename from tests/Fist/regtest-spgr/TEST_FILES rename to tests/Fist/regtest-spgr/TEST_FILES.toml index 1de53e99a4..e824da4d40 100644 --- a/tests/Fist/regtest-spgr/TEST_FILES +++ b/tests/Fist/regtest-spgr/TEST_FILES.toml @@ -3,6 +3,6 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares with the space group name and number of operations provied in the SPGR section of the output file # for details see cp2k/tools/do_regtest -zro.inp 93 0 14 -zro_print_atoms.inp 0 +"zro.inp" = [{matcher="M093", tol=0, ref=14}] +"zro_print_atoms.inp" = [] #EOF diff --git a/tests/Fist/regtest-water/TEST_FILES b/tests/Fist/regtest-water/TEST_FILES deleted file mode 100644 index 43aafd7438..0000000000 --- a/tests/Fist/regtest-water/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -# Test common water models -H2O-SPC-6x6x6.inp 2 1.0E-12 -0.262569484903E+01 -H2O-SPCE-6x6x6.inp 2 1.0E-12 -0.278895062813E+01 -H2O-TIP3P-6x6x6.inp 2 1.0E-12 -0.270534423425E+01 -H2O-TIP3P_FLEXIBLE-6x6x6.inp 2 1.0E-12 -0.263573237268E+01 -#EOF diff --git a/tests/Fist/regtest-water/TEST_FILES.toml b/tests/Fist/regtest-water/TEST_FILES.toml new file mode 100644 index 0000000000..4a620ec401 --- /dev/null +++ b/tests/Fist/regtest-water/TEST_FILES.toml @@ -0,0 +1,6 @@ +# Test common water models +"H2O-SPC-6x6x6.inp" = [{matcher="M002", tol=1.0E-12, ref=-0.262569484903E+01}] +"H2O-SPCE-6x6x6.inp" = [{matcher="M002", tol=1.0E-12, ref=-0.278895062813E+01}] +"H2O-TIP3P-6x6x6.inp" = [{matcher="M002", tol=1.0E-12, ref=-0.270534423425E+01}] +"H2O-TIP3P_FLEXIBLE-6x6x6.inp" = [{matcher="M002", tol=1.0E-12, ref=-0.263573237268E+01}] +#EOF diff --git a/tests/LIBTEST/TEST_FILES b/tests/LIBTEST/TEST_FILES deleted file mode 100644 index b46e2b4b72..0000000000 --- a/tests/LIBTEST/TEST_FILES +++ /dev/null @@ -1,47 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -test_01.inp 0 -test_02.inp 0 -test_pw.inp 0 -test_pw_02.inp 0 -test_pw_03.inp 0 -test_pw_04.inp 0 -test_pw_05.inp 0 -test_cp_fm_gemm_01.inp 0 -test_cp_fm_gemm_02.inp 0 -eig.inp 0 - -dbcsr_mm_blas.inp 0 -dbcsr_multistack.inp 0 -dbcsr_types.inp 0 -dbcsr_blocks_01.inp 58 1.0E-14 20978908949.261906 -dbcsr_blocks_02.inp 58 1.0E-14 21229174127.238159 -dbcsr_blocks_03.inp 58 1.0E-14 21561533688.640675 -dbcsr_blocks_04.inp 58 1.0E-14 21304439095.77774 -dbcsr_blocks_05.inp 58 1.0E-14 21455488291.450737 -dbcsr_blocks_06.inp 58 1.0E-14 165599.60719889530 -dbcsr_types_01.inp 58 1.0E-14 215164151.09111807 -dbcsr_types_02.inp 58 1.0E-14 215164151.09111807 -dbcsr_types_03.inp 58 1.0E-14 215164151.09111807 -dbcsr_types_04.inp 58 1.0E-14 215164151.09111807 -dbcsr_types_05.inp 58 1.0E-14 215164151.09111807 -dbcsr_io_1.inp 0 -dbcsr_order_N.inp 58 1.0E-14 1910924.8949438382 - -dbm_blocks_01.inp 58 5.0E-14 20978908949.261906 -dbm_blocks_02.inp 58 5.0E-14 21229174127.238159 -dbm_blocks_03.inp 58 5.0E-14 21561533688.640675 -dbm_blocks_04.inp 58 5.0E-14 21304439095.77774 -dbm_blocks_05.inp 58 5.0E-14 21455488291.450737 -dbm_blocks_06.inp 58 5.0E-14 165599.60719889530 -dbm_order_N.inp 58 5.0E-14 1910924.8949438382 - -test_eri_mme_accuracy.inp 0 -test_eri_mme_accuracy_longrange.inp 0 -test_eri_mme_accuracy_yukawa.inp 0 -test_eri_mme_performance.inp 0 -test_minimax.inp 0 -test_shg_integrals_01.inp 0 -test_shg_integrals_02.inp 0 -#EOF diff --git a/tests/LIBTEST/TEST_FILES.toml b/tests/LIBTEST/TEST_FILES.toml new file mode 100644 index 0000000000..c4c339a2bb --- /dev/null +++ b/tests/LIBTEST/TEST_FILES.toml @@ -0,0 +1,47 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"test_01.inp" = [] +"test_02.inp" = [] +"test_pw.inp" = [] +"test_pw_02.inp" = [] +"test_pw_03.inp" = [] +"test_pw_04.inp" = [] +"test_pw_05.inp" = [] +"test_cp_fm_gemm_01.inp" = [] +"test_cp_fm_gemm_02.inp" = [] +"eig.inp" = [] + +"dbcsr_mm_blas.inp" = [] +"dbcsr_multistack.inp" = [] +"dbcsr_types.inp" = [] +"dbcsr_blocks_01.inp" = [{matcher="M058", tol=1.0E-14, ref=20978908949.261906}] +"dbcsr_blocks_02.inp" = [{matcher="M058", tol=1.0E-14, ref=21229174127.238159}] +"dbcsr_blocks_03.inp" = [{matcher="M058", tol=1.0E-14, ref=21561533688.640675}] +"dbcsr_blocks_04.inp" = [{matcher="M058", tol=1.0E-14, ref=21304439095.77774}] +"dbcsr_blocks_05.inp" = [{matcher="M058", tol=1.0E-14, ref=21455488291.450737}] +"dbcsr_blocks_06.inp" = [{matcher="M058", tol=1.0E-14, ref=165599.60719889530}] +"dbcsr_types_01.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] +"dbcsr_types_02.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] +"dbcsr_types_03.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] +"dbcsr_types_04.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] +"dbcsr_types_05.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] +"dbcsr_io_1.inp" = [] +"dbcsr_order_N.inp" = [{matcher="M058", tol=1.0E-14, ref=1910924.8949438382}] + +"dbm_blocks_01.inp" = [{matcher="M058", tol=5.0E-14, ref=20978908949.261906}] +"dbm_blocks_02.inp" = [{matcher="M058", tol=5.0E-14, ref=21229174127.238159}] +"dbm_blocks_03.inp" = [{matcher="M058", tol=5.0E-14, ref=21561533688.640675}] +"dbm_blocks_04.inp" = [{matcher="M058", tol=5.0E-14, ref=21304439095.77774}] +"dbm_blocks_05.inp" = [{matcher="M058", tol=5.0E-14, ref=21455488291.450737}] +"dbm_blocks_06.inp" = [{matcher="M058", tol=5.0E-14, ref=165599.60719889530}] +"dbm_order_N.inp" = [{matcher="M058", tol=5.0E-14, ref=1910924.8949438382}] + +"test_eri_mme_accuracy.inp" = [] +"test_eri_mme_accuracy_longrange.inp" = [] +"test_eri_mme_accuracy_yukawa.inp" = [] +"test_eri_mme_performance.inp" = [] +"test_minimax.inp" = [] +"test_shg_integrals_01.inp" = [] +"test_shg_integrals_02.inp" = [] +#EOF diff --git a/tests/LIBTEST/libbqb/TEST_FILES b/tests/LIBTEST/libbqb/TEST_FILES deleted file mode 100644 index 3063f3049b..0000000000 --- a/tests/LIBTEST/libbqb/TEST_FILES +++ /dev/null @@ -1 +0,0 @@ -test_01.inp 0 diff --git a/tests/LIBTEST/libbqb/TEST_FILES.toml b/tests/LIBTEST/libbqb/TEST_FILES.toml new file mode 100644 index 0000000000..e9e3bacad7 --- /dev/null +++ b/tests/LIBTEST/libbqb/TEST_FILES.toml @@ -0,0 +1 @@ +"test_01.inp" = [] diff --git a/tests/LIBTEST/libvori/TEST_FILES b/tests/LIBTEST/libvori/TEST_FILES deleted file mode 100644 index c65a7442a3..0000000000 --- a/tests/LIBTEST/libvori/TEST_FILES +++ /dev/null @@ -1,2 +0,0 @@ -test_01.inp 0 -test_02.inp 0 diff --git a/tests/LIBTEST/libvori/TEST_FILES.toml b/tests/LIBTEST/libvori/TEST_FILES.toml new file mode 100644 index 0000000000..9a2268c912 --- /dev/null +++ b/tests/LIBTEST/libvori/TEST_FILES.toml @@ -0,0 +1,2 @@ +"test_01.inp" = [] +"test_02.inp" = [] diff --git a/tests/MC/regtest/TEST_FILES b/tests/MC/regtest/TEST_FILES.toml similarity index 63% rename from tests/MC/regtest/TEST_FILES rename to tests/MC/regtest/TEST_FILES.toml index 7ccbdb44c5..12c419d749 100644 --- a/tests/MC/regtest/TEST_FILES +++ b/tests/MC/regtest/TEST_FILES.toml @@ -6,35 +6,45 @@ # for details see cp2k/tools/do_regtest # # QS MC test for volume moves and the ref_cell on water -MC_QS.inp 6 1.0E-14 -51.34794469 +"MC_QS.inp" = [{matcher="M006", tol=1.0E-14, ref=-51.34794469}] + # test restart mechanism -MC_QS_restart.inp 6 1.0E-14 -51.34909000 +"MC_QS_restart.inp" = [{matcher="M006", tol=1.0E-14, ref=-51.34909000}] + # binary Ar/water GEMC constant pressure simulation...requires an input # file for each of the two simulation boxes...constant pressure means each # box can change volume independently...uses FIST and the biasing potential # (bias_template.inp, which is also used for canonical_bias.inp) -GEMC_NpT_box1.inp 6 1.0E-14 0.49826574 +"GEMC_NpT_box1.inp" = [{matcher="M006", tol=1.0E-14, ref=0.49826574}] + # same as GEMC_NpT_box1.inp, except performs a canonical Gibbs simulation... # this means the overall volume of the system is constant, so an attempt # to make one box smaller makes the other box larger...this is the only # choice for a one component system with the Gibbs ensemble -GEMC_NVT_box1.inp 6 1.0E-14 0.49803069 +"GEMC_NVT_box1.inp" = [{matcher="M006", tol=1.0E-14, ref=0.49803069}] + # same as GEMC_NVT_box1.inp, except tests molecule swaps between boxes # instead of volume moves -GEMC_swap_box1.inp 6 1.0E-14 0.55872200 +"GEMC_swap_box1.inp" = [{matcher="M006", tol=1.0E-14, ref=0.55872200}] + # a simple canonical (constant NVT) simulation on the binary water/argon # system...uses translations, rotations, and bond length/angle changes, # but the last one only for water...uses FIST -canonical.inp 6 1.0E-14 0.55333815 +"canonical.inp" = [{matcher="M006", tol=1.0E-14, ref=0.55333815}] + # same as canonical.inp, but this uses a biasing potential (found in # bias_template.inp)...performs a series of moves with the biasing # potential before correcting with the "real" potential -canonical_bias.inp 6 1.0E-14 0.38566238 +"canonical_bias.inp" = [{matcher="M006", tol=1.0E-14, ref=0.38566238}] + # computes the second virial coefficient of SCP/E water at 300.0 K -virial.inp 12 1.0E-14 -.723498E+03 +"virial.inp" = [{matcher="M012", tol=1.0E-14, ref=-0.723498E+03}] + # does a hybrid Monte Carlo simulation on classical argon at 70.0 K # there are no other types of MC moves in this simulation -hmc.inp 6 1.0E-14 -2.49775342 +"hmc.inp" = [{matcher="M006", tol=1.0E-14, ref=-2.49775342}] + # Cluster moves -MC_QS_cluster.inp 1 1.0E-10 -123.507143733373496 +"MC_QS_cluster.inp" = [{matcher="M001", tol=1.0E-10, ref=-123.507143733373496}] + #EOF diff --git a/tests/NEB/regtest-1/TEST_FILES b/tests/NEB/regtest-1/TEST_FILES deleted file mode 100644 index 05ea37444e..0000000000 --- a/tests/NEB/regtest-1/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -2gly_B-NEB.inp 10 3e-11 -0.25722568775297999 -2gly_CI-NEB.inp 10 5e-12 -0.18925537289823 -2gly_EB-NEB.inp 10 2e-03 49.324084228911509 -2gly_IT-NEB.inp 10 7e-12 0.38518828458623 -#EOF diff --git a/tests/NEB/regtest-1/TEST_FILES.toml b/tests/NEB/regtest-1/TEST_FILES.toml new file mode 100644 index 0000000000..b9bc68e1b7 --- /dev/null +++ b/tests/NEB/regtest-1/TEST_FILES.toml @@ -0,0 +1,10 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"2gly_B-NEB.inp" = [{matcher="M010", tol=3e-11, ref=-0.25722568775297999}] +"2gly_CI-NEB.inp" = [{matcher="M010", tol=5e-12, ref=-0.18925537289823}] +"2gly_EB-NEB.inp" = [{matcher="M010", tol=2e-03, ref=49.324084228911509}] +"2gly_IT-NEB.inp" = [{matcher="M010", tol=7e-12, ref=0.38518828458623}] +#EOF diff --git a/tests/NEB/regtest-2/TEST_FILES b/tests/NEB/regtest-2/TEST_FILES deleted file mode 100644 index 19b70dd84a..0000000000 --- a/tests/NEB/regtest-2/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -2gly_DIIS-OEP-NEB.inp 10 2e-10 -1.27851383602517 -2gly_DIIS-NEB.inp 10 7e-12 -2.6272600252110601 -2gly_DIIS-SD-NEB.inp 10 5e-10 -0.92697352461672 -2gly_DIIS-SD-2.inp 10 1e-08 -1.0649077579087201 -2gly_DIIS-DNEB.inp 10 8e-12 -1.9198933736066299 -2gly_DIIS-SM.inp 10 1e-11 1.7582064129930699 -#EOF diff --git a/tests/NEB/regtest-2/TEST_FILES.toml b/tests/NEB/regtest-2/TEST_FILES.toml new file mode 100644 index 0000000000..49c157e3e5 --- /dev/null +++ b/tests/NEB/regtest-2/TEST_FILES.toml @@ -0,0 +1,12 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"2gly_DIIS-OEP-NEB.inp" = [{matcher="M010", tol=2e-10, ref=-1.27851383602517}] +"2gly_DIIS-NEB.inp" = [{matcher="M010", tol=7e-12, ref=-2.6272600252110601}] +"2gly_DIIS-SD-NEB.inp" = [{matcher="M010", tol=5e-10, ref=-0.92697352461672}] +"2gly_DIIS-SD-2.inp" = [{matcher="M010", tol=1e-08, ref=-1.0649077579087201}] +"2gly_DIIS-DNEB.inp" = [{matcher="M010", tol=8e-12, ref=-1.9198933736066299}] +"2gly_DIIS-SM.inp" = [{matcher="M010", tol=1e-11, ref=1.7582064129930699}] +#EOF diff --git a/tests/NEB/regtest-3/TEST_FILES b/tests/NEB/regtest-3/TEST_FILES deleted file mode 100644 index 8c7f5dd99c..0000000000 --- a/tests/NEB/regtest-3/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -2gly_IT-NEB.inp 10 4e-11 -0.25218198664331998 -2gly_IT-NEB-res.inp 10 7e-12 0.38518828458623 -#EOF diff --git a/tests/NEB/regtest-3/TEST_FILES.toml b/tests/NEB/regtest-3/TEST_FILES.toml new file mode 100644 index 0000000000..3b9ff2aed0 --- /dev/null +++ b/tests/NEB/regtest-3/TEST_FILES.toml @@ -0,0 +1,8 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"2gly_IT-NEB.inp" = [{matcher="M010", tol=4e-11, ref=-0.25218198664331998}] +"2gly_IT-NEB-res.inp" = [{matcher="M010", tol=7e-12, ref=0.38518828458623}] +#EOF diff --git a/tests/NEB/regtest-4/TEST_FILES b/tests/NEB/regtest-4/TEST_FILES deleted file mode 100644 index 1e922b714c..0000000000 --- a/tests/NEB/regtest-4/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -NEB-MIXED.inp 10 8e-14 -25.757218922609201 -2gly_IT-NEB-CV.inp 10 1e-06 -1.7874528752835901 -2gly_IT-NEB-CV-res.inp 10 5e-07 -1.79824935465504 -UO2-2x2x2-CI-NEB-core-shell.inp 10 1e-11 -462.84379294835571 -UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5e-06 -462.84445967163998 -#EOF diff --git a/tests/NEB/regtest-4/TEST_FILES.toml b/tests/NEB/regtest-4/TEST_FILES.toml new file mode 100644 index 0000000000..93467cc4d4 --- /dev/null +++ b/tests/NEB/regtest-4/TEST_FILES.toml @@ -0,0 +1,11 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"NEB-MIXED.inp" = [{matcher="M010", tol=8e-14, ref=-25.757218922609201}] +"2gly_IT-NEB-CV.inp" = [{matcher="M010", tol=1e-06, ref=-1.7874528752835901}] +"2gly_IT-NEB-CV-res.inp" = [{matcher="M010", tol=5e-07, ref=-1.79824935465504}] +"UO2-2x2x2-CI-NEB-core-shell.inp" = [{matcher="M010", tol=1e-11, ref=-462.84379294835571}] +"UO2-2x2x2-CI-NEB-core-shell-res.inp" = [{matcher="M010", tol=5e-06, ref=-462.84445967163998}] +#EOF diff --git a/tests/NNP/regtest-1/TEST_FILES b/tests/NNP/regtest-1/TEST_FILES deleted file mode 100644 index 58389f9366..0000000000 --- a/tests/NNP/regtest-1/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -H2O-64_NNP_MD.inp 2 1.0E-14 0.375124218267E+04 -H2O_C-NNP_MD.inp 2 1.0E-14 0.586488095231E+02 -H2O-64_C-NNP_MD.inp 2 1.0E-14 0.375124235844E+04 -H2O-64_C-NNP_MD-NpT.inp 2 1.0E-14 0.375126784023E+04 -H2O-64_C-NNP_MD-NpT-numeric.inp 2 1.0E-14 0.375124841615E+04 -H2O-64_C-NNP_biased_MD.inp 2 1.0E-14 0.375124232248E+04 -H2O-64_C-NNP_biased_MD_restart.inp 2 1.0E-14 0.375124124406E+04 -#EOF diff --git a/tests/NNP/regtest-1/TEST_FILES.toml b/tests/NNP/regtest-1/TEST_FILES.toml new file mode 100644 index 0000000000..e5766b8088 --- /dev/null +++ b/tests/NNP/regtest-1/TEST_FILES.toml @@ -0,0 +1,11 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"H2O-64_NNP_MD.inp" = [{matcher="M002", tol=1.0E-14, ref=0.375124218267E+04}] +"H2O_C-NNP_MD.inp" = [{matcher="M002", tol=1.0E-14, ref=0.586488095231E+02}] +"H2O-64_C-NNP_MD.inp" = [{matcher="M002", tol=1.0E-14, ref=0.375124235844E+04}] +"H2O-64_C-NNP_MD-NpT.inp" = [{matcher="M002", tol=1.0E-14, ref=0.375126784023E+04}] +"H2O-64_C-NNP_MD-NpT-numeric.inp" = [{matcher="M002", tol=1.0E-14, ref=0.375124841615E+04}] +"H2O-64_C-NNP_biased_MD.inp" = [{matcher="M002", tol=1.0E-14, ref=0.375124232248E+04}] +"H2O-64_C-NNP_biased_MD_restart.inp" = [{matcher="M002", tol=1.0E-14, ref=0.375124124406E+04}] +#EOF diff --git a/tests/Pimd/regtest-1/TEST_FILES b/tests/Pimd/regtest-1/TEST_FILES deleted file mode 100644 index bcc56c9c4a..0000000000 --- a/tests/Pimd/regtest-1/TEST_FILES +++ /dev/null @@ -1,21 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -h2o_pint_fist_nose.inp 9 2e-14 1.0721132870718006E-002 -h2o_pint_fist_nose_restart.inp 9 2e-14 1.0723685835629522E-002 -h2o_pint_qs_nve.inp 9 2E-14 -17.137404051037059 -h2o_pint_qs_nose.inp 9 2E-14 -17.129537082566628 -h2o_pint_qs_nose_restart.inp 9 2e-09 -17.1295368929579 -h2o_pint_exact_harm.inp 9 3e-14 2.8542777100474888E-003 -h2o_pint_rpmd.inp 9 2e-14 1.1503487725277912E-002 -h2o_pint_constraints_nose.inp 9 2e-14 9.7527488124538198E-003 -h2o_pint_constraints_exact.inp 9 2e-14 2.8127812079331727E-003 -h2o_pint_beadwise_constraints_exact.inp 9 2e-14 2.6566645545283095E-003 -he32_only.inp 40 2e-14 -2.1415575929544138E-005 -he32_only_restart.inp 40 2e-13 -1.4377236656991897E-005 -water-in-helium.inp 9 7e-14 1.0717546824070511E-003 -water-in-helium-restart.inp 9 1e-13 1.0716120146125518E-003 -water-in-helium-lastforce.inp 9 1e-13 1.0708166830830485E-003 -h2o_cmd_nose.inp 9 1e-13 2.5049926484361770E-002 -h2o_cmd_pile.inp 9 1e-13 6.7246877655376420E-003 -#EOF diff --git a/tests/Pimd/regtest-1/TEST_FILES.toml b/tests/Pimd/regtest-1/TEST_FILES.toml new file mode 100644 index 0000000000..ee66807360 --- /dev/null +++ b/tests/Pimd/regtest-1/TEST_FILES.toml @@ -0,0 +1,21 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"h2o_pint_fist_nose.inp" = [{matcher="M009", tol=2e-14, ref=1.0721132870718006E-002}] +"h2o_pint_fist_nose_restart.inp" = [{matcher="M009", tol=2e-14, ref=1.0723685835629522E-002}] +"h2o_pint_qs_nve.inp" = [{matcher="M009", tol=2E-14, ref=-17.137404051037059}] +"h2o_pint_qs_nose.inp" = [{matcher="M009", tol=2E-14, ref=-17.129537082566628}] +"h2o_pint_qs_nose_restart.inp" = [{matcher="M009", tol=2e-09, ref=-17.1295368929579}] +"h2o_pint_exact_harm.inp" = [{matcher="M009", tol=3e-14, ref=2.8542777100474888E-003}] +"h2o_pint_rpmd.inp" = [{matcher="M009", tol=2e-14, ref=1.1503487725277912E-002}] +"h2o_pint_constraints_nose.inp" = [{matcher="M009", tol=2e-14, ref=9.7527488124538198E-003}] +"h2o_pint_constraints_exact.inp" = [{matcher="M009", tol=2e-14, ref=2.8127812079331727E-003}] +"h2o_pint_beadwise_constraints_exact.inp" = [{matcher="M009", tol=2e-14, ref=2.6566645545283095E-003}] +"he32_only.inp" = [{matcher="M040", tol=2e-14, ref=-2.1415575929544138E-005}] +"he32_only_restart.inp" = [{matcher="M040", tol=2e-13, ref=-1.4377236656991897E-005}] +"water-in-helium.inp" = [{matcher="M009", tol=7e-14, ref=1.0717546824070511E-003}] +"water-in-helium-restart.inp" = [{matcher="M009", tol=1e-13, ref=1.0716120146125518E-003}] +"water-in-helium-lastforce.inp" = [{matcher="M009", tol=1e-13, ref=1.0708166830830485E-003}] +"h2o_cmd_nose.inp" = [{matcher="M009", tol=1e-13, ref=2.5049926484361770E-002}] +"h2o_cmd_pile.inp" = [{matcher="M009", tol=1e-13, ref=6.7246877655376420E-003}] +#EOF diff --git a/tests/Pimd/regtest-2/TEST_FILES b/tests/Pimd/regtest-2/TEST_FILES deleted file mode 100644 index 505d0e6680..0000000000 --- a/tests/Pimd/regtest-2/TEST_FILES +++ /dev/null @@ -1,20 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -water-micro-helium.inp 9 1e-13 1.0713489620190466E-003 -water-micro-helium-therminit.inp 9 1e-13 1.0713749938279485E-003 -w512_pint_nose.inp 9 8e-14 9.5780711530210407 -w512_pint_gle.inp 9 3e-13 -3.5646497002020765 -w512_pint_pile.inp 9 3e-12 3.1079980573539614 -w512_pint_piglet.inp 9 1e-11 218.99114652708764 -w512_pint_qtb_fp0.inp 9 3e-12 3.1097152626523572 -w512_pint_qtb_fp1.inp 9 3e-11 3.1102704018032394 -w512_pint_qtb_fp1-1.restart 9 4e-10 3.1548759203858978 -centroid_velocity_init.inp 9 1.0E-14 0.32999751991202331 -he32_density.inp 40 2e-14 -2.1415575929544138E-005 -he32_only_worm.inp 40 1e-11 3.2848032583585659E-004 -he32_only_worm_restart.inp 40 1e-11 3.1056893819001927E-004 -water-in-helium-worm.inp 9 1e-11 -4.2435303435780906E-004 -water-in-helium-striding.inp 9 1e-11 9.2149634888323367E-002 -water_in_helium_nnp.inp 9 1e-11 0.188542848154504 -#EOF diff --git a/tests/Pimd/regtest-2/TEST_FILES.toml b/tests/Pimd/regtest-2/TEST_FILES.toml new file mode 100644 index 0000000000..182586c563 --- /dev/null +++ b/tests/Pimd/regtest-2/TEST_FILES.toml @@ -0,0 +1,20 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"water-micro-helium.inp" = [{matcher="M009", tol=1e-13, ref=1.0713489620190466E-003}] +"water-micro-helium-therminit.inp" = [{matcher="M009", tol=1e-13, ref=1.0713749938279485E-003}] +"w512_pint_nose.inp" = [{matcher="M009", tol=8e-14, ref=9.5780711530210407}] +"w512_pint_gle.inp" = [{matcher="M009", tol=3e-13, ref=-3.5646497002020765}] +"w512_pint_pile.inp" = [{matcher="M009", tol=3e-12, ref=3.1079980573539614}] +"w512_pint_piglet.inp" = [{matcher="M009", tol=1e-11, ref=218.99114652708764}] +"w512_pint_qtb_fp0.inp" = [{matcher="M009", tol=3e-12, ref=3.1097152626523572}] +"w512_pint_qtb_fp1.inp" = [{matcher="M009", tol=3e-11, ref=3.1102704018032394}] +"w512_pint_qtb_fp1-1.restart" = [{matcher="M009", tol=4e-10, ref=3.1548759203858978}] +"centroid_velocity_init.inp" = [{matcher="M009", tol=1.0E-14, ref=0.32999751991202331}] +"he32_density.inp" = [{matcher="M040", tol=2e-14, ref=-2.1415575929544138E-005}] +"he32_only_worm.inp" = [{matcher="M040", tol=1e-11, ref=3.2848032583585659E-004}] +"he32_only_worm_restart.inp" = [{matcher="M040", tol=1e-11, ref=3.1056893819001927E-004}] +"water-in-helium-worm.inp" = [{matcher="M009", tol=1e-11, ref=-4.2435303435780906E-004}] +"water-in-helium-striding.inp" = [{matcher="M009", tol=1e-11, ref=9.2149634888323367E-002}] +"water_in_helium_nnp.inp" = [{matcher="M009", tol=1e-11, ref=0.188542848154504}] +#EOF diff --git a/tests/QMMM/DFTB/regtest/TEST_FILES b/tests/QMMM/DFTB/regtest/TEST_FILES deleted file mode 100644 index 80bb79b2cf..0000000000 --- a/tests/QMMM/DFTB/regtest/TEST_FILES +++ /dev/null @@ -1,22 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# QM/MM -wdim_scc.inp 11 1.0E-14 -4.071762227106622 -wdim_nonscc.inp 11 1.0E-14 -4.103196491657343 -wdimmc_scc.inp 11 1.0E-14 -4.073207386660245 -wdimmc_nonscc.inp 11 1.0E-14 -4.104297786205956 -epc_1.inp 11 1.0E-14 -4.071784048619484 -epc_2.inp 11 1.0E-14 -4.071742011375120 -epc_3.inp 11 1.0E-14 -4.103221098162717 -epc_4.inp 11 1.0E-14 -4.071792193944629 -fdeb_1.inp 0 -fdeb_2.inp 0 -fdeb_3.inp 0 -fdeb_4.inp 0 -fdeb_5.inp 0 -fdeb_6.inp 0 -fdeb_7.inp 0 -#EOF diff --git a/tests/QMMM/DFTB/regtest/TEST_FILES.toml b/tests/QMMM/DFTB/regtest/TEST_FILES.toml new file mode 100644 index 0000000000..f65155bd16 --- /dev/null +++ b/tests/QMMM/DFTB/regtest/TEST_FILES.toml @@ -0,0 +1,22 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# QM/MM +"wdim_scc.inp" = [{matcher="M011", tol=1.0E-14, ref=-4.071762227106622}] +"wdim_nonscc.inp" = [{matcher="M011", tol=1.0E-14, ref=-4.103196491657343}] +"wdimmc_scc.inp" = [{matcher="M011", tol=1.0E-14, ref=-4.073207386660245}] +"wdimmc_nonscc.inp" = [{matcher="M011", tol=1.0E-14, ref=-4.104297786205956}] +"epc_1.inp" = [{matcher="M011", tol=1.0E-14, ref=-4.071784048619484}] +"epc_2.inp" = [{matcher="M011", tol=1.0E-14, ref=-4.071742011375120}] +"epc_3.inp" = [{matcher="M011", tol=1.0E-14, ref=-4.103221098162717}] +"epc_4.inp" = [{matcher="M011", tol=1.0E-14, ref=-4.071792193944629}] +"fdeb_1.inp" = [] +"fdeb_2.inp" = [] +"fdeb_3.inp" = [] +"fdeb_4.inp" = [] +"fdeb_5.inp" = [] +"fdeb_6.inp" = [] +"fdeb_7.inp" = [] +#EOF diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES b/tests/QMMM/QS/regtest-1/TEST_FILES deleted file mode 100644 index 73212019f7..0000000000 --- a/tests/QMMM/QS/regtest-1/TEST_FILES +++ /dev/null @@ -1,31 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# QM/MM -Ar-qmmm.inp 1 3e-11 -5.23877205327694 -H2O-qmmm-gauss-1.inp 1 2e-13 -16.55275159465312 -H2O-qmmm-gauss-2.inp 1 2e-13 -16.86188849951898 -H2O-qmmm-gauss-3.inp 1 3e-13 -16.83342020737120 -H2O-qmmm-gauss-4.inp 7 1.0E-14 -16.8201504947 -H2O-qmmm-gauss-5.inp 1 2e-13 -16.86188849951898 -H2O-qmmm-gauss-6.inp 1 3e-13 -16.78375982393304 -H2O-qmmm-gauss-7.inp 1 2e-13 -16.89896479548539 -H2O-qmmm-gauss-8.inp 1 2e-13 -16.87501328403041 -H2O-qmmm-gauss-9.inp 1 2e-13 -16.69361998788292 -H2O-qmmm-gauss-10.inp 1 2e-13 -16.76034008277382 -H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447 -H2O-qmmm-gauss-12.inp 1 3e-13 -16.85836829399367 -H2O-qmmm-gauss-13.inp 1 9e-13 -16.67363982385439 -H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814276 -H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448 -H2O-qmmm-gauss-15.inp 7 6e-12 -17.1591059585 -H2O-qmmm-gauss-16.inp 7 1.0E-14 -17.1808130385 -H2O-qmmm-gauss-17.inp 7 1.0E-14 -17.1808263887 -H2O-qmmm-gauss-18.inp 7 6e-12 -17.4328106395 -H2O-qmmm-gauss-19.inp 7 6e-12 -17.4328106395 -H2O-qmmm-none-force-mixing-1.inp 1 6e-13 -33.47241414134874 -H2O-qmmm-gauss-force-mixing-1.inp 1 7e-13 -50.19552620361094 -H2O-qmmm-noelectrostatics.inp 1 2e-13 -16.86180642492571 -#EOF diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES.toml b/tests/QMMM/QS/regtest-1/TEST_FILES.toml new file mode 100644 index 0000000000..f9fd34fee9 --- /dev/null +++ b/tests/QMMM/QS/regtest-1/TEST_FILES.toml @@ -0,0 +1,31 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# QM/MM +"Ar-qmmm.inp" = [{matcher="M001", tol=3e-11, ref=-5.23877205327694}] +"H2O-qmmm-gauss-1.inp" = [{matcher="M001", tol=2e-13, ref=-16.55275159465312}] +"H2O-qmmm-gauss-2.inp" = [{matcher="M001", tol=2e-13, ref=-16.86188849951898}] +"H2O-qmmm-gauss-3.inp" = [{matcher="M001", tol=3e-13, ref=-16.83342020737120}] +"H2O-qmmm-gauss-4.inp" = [{matcher="M007", tol=1.0E-14, ref=-16.8201504947}] +"H2O-qmmm-gauss-5.inp" = [{matcher="M001", tol=2e-13, ref=-16.86188849951898}] +"H2O-qmmm-gauss-6.inp" = [{matcher="M001", tol=3e-13, ref=-16.78375982393304}] +"H2O-qmmm-gauss-7.inp" = [{matcher="M001", tol=2e-13, ref=-16.89896479548539}] +"H2O-qmmm-gauss-8.inp" = [{matcher="M001", tol=2e-13, ref=-16.87501328403041}] +"H2O-qmmm-gauss-9.inp" = [{matcher="M001", tol=2e-13, ref=-16.69361998788292}] +"H2O-qmmm-gauss-10.inp" = [{matcher="M001", tol=2e-13, ref=-16.76034008277382}] +"H2O-qmmm-gauss-11.inp" = [{matcher="M007", tol=1.0E-14, ref=-16.5977721447}] +"H2O-qmmm-gauss-12.inp" = [{matcher="M001", tol=3e-13, ref=-16.85836829399367}] +"H2O-qmmm-gauss-13.inp" = [{matcher="M001", tol=9e-13, ref=-16.67363982385439}] +"H2O-qmmm-none-1.inp" = [{matcher="M007", tol=1.0E-14, ref=-16.8984814276}] +"H2O-qmmm-gauss-14.inp" = [{matcher="M007", tol=1.0E-14, ref=-17.1808434448}] +"H2O-qmmm-gauss-15.inp" = [{matcher="M007", tol=6e-12, ref=-17.1591059585}] +"H2O-qmmm-gauss-16.inp" = [{matcher="M007", tol=1.0E-14, ref=-17.1808130385}] +"H2O-qmmm-gauss-17.inp" = [{matcher="M007", tol=1.0E-14, ref=-17.1808263887}] +"H2O-qmmm-gauss-18.inp" = [{matcher="M007", tol=6e-12, ref=-17.4328106395}] +"H2O-qmmm-gauss-19.inp" = [{matcher="M007", tol=6e-12, ref=-17.4328106395}] +"H2O-qmmm-none-force-mixing-1.inp" = [{matcher="M001", tol=6e-13, ref=-33.47241414134874}] +"H2O-qmmm-gauss-force-mixing-1.inp" = [{matcher="M001", tol=7e-13, ref=-50.19552620361094}] +"H2O-qmmm-noelectrostatics.inp" = [{matcher="M001", tol=2e-13, ref=-16.86180642492571}] +#EOF diff --git a/tests/QMMM/QS/regtest-2-erf/TEST_FILES b/tests/QMMM/QS/regtest-2-erf/TEST_FILES deleted file mode 100644 index ae2750d615..0000000000 --- a/tests/QMMM/QS/regtest-2-erf/TEST_FILES +++ /dev/null @@ -1,24 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -#GEEP library -H2O-qmmm-gauss-14-geep-2.inp 1 2e-12 -12.90417644796692 -H2O-qmmm-gauss-14-geep-3.inp 1 2e-12 -12.90712061196071 -H2O-qmmm-gauss-14-geep-4.inp 1 2e-12 -12.90733560862245 -H2O-qmmm-gauss-14-geep-5.inp 1 8e-13 -12.92642686633922 -H2O-qmmm-gauss-14-geep-6.inp 1 1e-12 -12.922306022304049 -H2O-qmmm-gauss-14-geep-7.inp 1 1e-12 -12.91849696653665 -H2O-qmmm-gauss-14-geep-8.inp 1 2e-12 -12.91621682584684 -H2O-qmmm-gauss-14-geep-9.inp 1 2e-12 -12.914371661785999 -H2O-qmmm-gauss-14-geep-10.inp 1 2e-12 -12.91328069126081 -H2O-qmmm-gauss-14-geep-11.inp 1 2e-12 -12.91297474165067 -H2O-qmmm-gauss-14-geep-12.inp 1 2e-12 -12.91332340555361 -H2O-qmmm-gauss-14-geep-13.inp 1 2e-12 -12.91325023093564 -H2O-qmmm-gauss-14-geep-14.inp 1 2e-12 -12.91299456139047 -H2O-qmmm-gauss-14-geep-15.inp 1 2e-12 -12.91325018773841 -H2O-qmmm-gauss-14-geep-16.inp 1 2e-12 -12.91325925146546 -H2O-qmmm-gauss-14-geep-17.inp 1 2e-12 -12.913367183821659 -H2O-qmmm-gauss-14-geep-18.inp 1 2e-12 -12.9133675363151 -#EOF diff --git a/tests/QMMM/QS/regtest-2-erf/TEST_FILES.toml b/tests/QMMM/QS/regtest-2-erf/TEST_FILES.toml new file mode 100644 index 0000000000..bed76b87d1 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-erf/TEST_FILES.toml @@ -0,0 +1,24 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +#GEEP library +"H2O-qmmm-gauss-14-geep-2.inp" = [{matcher="M001", tol=2e-12, ref=-12.90417644796692}] +"H2O-qmmm-gauss-14-geep-3.inp" = [{matcher="M001", tol=2e-12, ref=-12.90712061196071}] +"H2O-qmmm-gauss-14-geep-4.inp" = [{matcher="M001", tol=2e-12, ref=-12.90733560862245}] +"H2O-qmmm-gauss-14-geep-5.inp" = [{matcher="M001", tol=8e-13, ref=-12.92642686633922}] +"H2O-qmmm-gauss-14-geep-6.inp" = [{matcher="M001", tol=1e-12, ref=-12.922306022304049}] +"H2O-qmmm-gauss-14-geep-7.inp" = [{matcher="M001", tol=1e-12, ref=-12.91849696653665}] +"H2O-qmmm-gauss-14-geep-8.inp" = [{matcher="M001", tol=2e-12, ref=-12.91621682584684}] +"H2O-qmmm-gauss-14-geep-9.inp" = [{matcher="M001", tol=2e-12, ref=-12.914371661785999}] +"H2O-qmmm-gauss-14-geep-10.inp" = [{matcher="M001", tol=2e-12, ref=-12.91328069126081}] +"H2O-qmmm-gauss-14-geep-11.inp" = [{matcher="M001", tol=2e-12, ref=-12.91297474165067}] +"H2O-qmmm-gauss-14-geep-12.inp" = [{matcher="M001", tol=2e-12, ref=-12.91332340555361}] +"H2O-qmmm-gauss-14-geep-13.inp" = [{matcher="M001", tol=2e-12, ref=-12.91325023093564}] +"H2O-qmmm-gauss-14-geep-14.inp" = [{matcher="M001", tol=2e-12, ref=-12.91299456139047}] +"H2O-qmmm-gauss-14-geep-15.inp" = [{matcher="M001", tol=2e-12, ref=-12.91325018773841}] +"H2O-qmmm-gauss-14-geep-16.inp" = [{matcher="M001", tol=2e-12, ref=-12.91325925146546}] +"H2O-qmmm-gauss-14-geep-17.inp" = [{matcher="M001", tol=2e-12, ref=-12.913367183821659}] +"H2O-qmmm-gauss-14-geep-18.inp" = [{matcher="M001", tol=2e-12, ref=-12.9133675363151}] +#EOF diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES b/tests/QMMM/QS/regtest-2-swave/TEST_FILES deleted file mode 100644 index 5fbe5cbdea..0000000000 --- a/tests/QMMM/QS/regtest-2-swave/TEST_FILES +++ /dev/null @@ -1,24 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -#GEEP library for S-WAVE expansion -H2O-qmmm-gauss-14-geep-2.inp 1 2e-12 -12.90734521130708 -H2O-qmmm-gauss-14-geep-3.inp 1 2e-12 -12.912834083299121 -H2O-qmmm-gauss-14-geep-4.inp 1 2e-12 -12.91058208430419 -H2O-qmmm-gauss-14-geep-5.inp 1 4e-13 -12.94682754743678 -H2O-qmmm-gauss-14-geep-6.inp 1 1e-12 -12.92452860733718 -H2O-qmmm-gauss-14-geep-7.inp 1 1e-12 -12.92123918724425 -H2O-qmmm-gauss-14-geep-8.inp 1 2e-12 -12.91960951301941 -H2O-qmmm-gauss-14-geep-9.inp 1 2e-12 -12.91867786991166 -H2O-qmmm-gauss-14-geep-10.inp 1 1e-12 -12.91834967974590 -H2O-qmmm-gauss-14-geep-11.inp 1 1e-12 -12.91820135888607 -H2O-qmmm-gauss-14-geep-12.inp 1 1e-12 -12.9184714476065 -H2O-qmmm-gauss-14-geep-13.inp 1 1e-12 -12.91841635717047 -H2O-qmmm-gauss-14-geep-14.inp 1 1e-12 -12.91812153532482 -H2O-qmmm-gauss-14-geep-15.inp 1 1e-12 -12.91839103491836 -H2O-qmmm-gauss-14-geep-16.inp 1 1e-12 -12.91855954617379 -H2O-qmmm-gauss-14-geep-17.inp 1 1e-12 -12.91861259602525 -H2O-qmmm-gauss-14-geep-18.inp 1 1e-12 -12.91839462799581 -#EOF diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES.toml b/tests/QMMM/QS/regtest-2-swave/TEST_FILES.toml new file mode 100644 index 0000000000..69b964ec22 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/TEST_FILES.toml @@ -0,0 +1,24 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +#GEEP library for S-WAVE expansion +"H2O-qmmm-gauss-14-geep-2.inp" = [{matcher="M001", tol=2e-12, ref=-12.90734521130708}] +"H2O-qmmm-gauss-14-geep-3.inp" = [{matcher="M001", tol=2e-12, ref=-12.912834083299121}] +"H2O-qmmm-gauss-14-geep-4.inp" = [{matcher="M001", tol=2e-12, ref=-12.91058208430419}] +"H2O-qmmm-gauss-14-geep-5.inp" = [{matcher="M001", tol=4e-13, ref=-12.94682754743678}] +"H2O-qmmm-gauss-14-geep-6.inp" = [{matcher="M001", tol=1e-12, ref=-12.92452860733718}] +"H2O-qmmm-gauss-14-geep-7.inp" = [{matcher="M001", tol=1e-12, ref=-12.92123918724425}] +"H2O-qmmm-gauss-14-geep-8.inp" = [{matcher="M001", tol=2e-12, ref=-12.91960951301941}] +"H2O-qmmm-gauss-14-geep-9.inp" = [{matcher="M001", tol=2e-12, ref=-12.91867786991166}] +"H2O-qmmm-gauss-14-geep-10.inp" = [{matcher="M001", tol=1e-12, ref=-12.91834967974590}] +"H2O-qmmm-gauss-14-geep-11.inp" = [{matcher="M001", tol=1e-12, ref=-12.91820135888607}] +"H2O-qmmm-gauss-14-geep-12.inp" = [{matcher="M001", tol=1e-12, ref=-12.9184714476065}] +"H2O-qmmm-gauss-14-geep-13.inp" = [{matcher="M001", tol=1e-12, ref=-12.91841635717047}] +"H2O-qmmm-gauss-14-geep-14.inp" = [{matcher="M001", tol=1e-12, ref=-12.91812153532482}] +"H2O-qmmm-gauss-14-geep-15.inp" = [{matcher="M001", tol=1e-12, ref=-12.91839103491836}] +"H2O-qmmm-gauss-14-geep-16.inp" = [{matcher="M001", tol=1e-12, ref=-12.91855954617379}] +"H2O-qmmm-gauss-14-geep-17.inp" = [{matcher="M001", tol=1e-12, ref=-12.91861259602525}] +"H2O-qmmm-gauss-14-geep-18.inp" = [{matcher="M001", tol=1e-12, ref=-12.91839462799581}] +#EOF diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES deleted file mode 100644 index a41a39443e..0000000000 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ /dev/null @@ -1,30 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# QM/MM links -C4H10-qmmm-gauss-0.inp 1 5e-14 -27.99541166137045 -C4H10-qmmm-gauss-1.inp 1 5e-14 -27.99615935897715 -C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.5644203760 -C4H10-qmmm-gauss-3.inp 1 2e-13 -16.28646466174783 -C4H10-qmmm-gauss-4.inp 1 2e-13 -14.20640099562936 -C4H10-qmmm-gauss-5.inp 1 2e-13 -14.28544754084353 -C4H10-qmmm-gauss-6.inp 1 2E-13 -14.31222248410887 -C4H10-qmmm-gauss-7.inp 1 2e-13 -14.81644226181260 -C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809076 -C4H10-qmmm-gauss-10.inp 7 2e-12 -58.7819435511 -C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.4186451942 -C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.4305594836 -sio2-qmmm-gauss-1.inp 1 2e-13 -487.25602648630161 -sio2-qmmm-gauss-2.inp 1 3e-13 -487.31898448582240 -sio2-qmmm-gauss-3.inp 1 2e-13 -488.02714102063817 -constr.inp 7 7e-12 -28.231415141199999 -# different parallel scheme -C4H10-qmmm-gauss-12.inp 1 2E-13 -14.31222248410887 -# hbonds selective constraints on QM and MM subsystems -constr_hb_mm.inp 1 2e-13 -30.72831524249530 -constr_hb_qm.inp 1 2e-13 -30.55019251858206 -#constraints -water_3_dist.inp 2 1.0E-14 -0.171314409828E+02 -#EOF diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES.toml b/tests/QMMM/QS/regtest-3/TEST_FILES.toml new file mode 100644 index 0000000000..8cf0273791 --- /dev/null +++ b/tests/QMMM/QS/regtest-3/TEST_FILES.toml @@ -0,0 +1,30 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# QM/MM links +"C4H10-qmmm-gauss-0.inp" = [{matcher="M001", tol=5e-14, ref=-27.99541166137045}] +"C4H10-qmmm-gauss-1.inp" = [{matcher="M001", tol=5e-14, ref=-27.99615935897715}] +"C4H10-qmmm-gauss-2.inp" = [{matcher="M007", tol=1.0E-14, ref=-14.5644203760}] +"C4H10-qmmm-gauss-3.inp" = [{matcher="M001", tol=2e-13, ref=-16.28646466174783}] +"C4H10-qmmm-gauss-4.inp" = [{matcher="M001", tol=2e-13, ref=-14.20640099562936}] +"C4H10-qmmm-gauss-5.inp" = [{matcher="M001", tol=2e-13, ref=-14.28544754084353}] +"C4H10-qmmm-gauss-6.inp" = [{matcher="M001", tol=2E-13, ref=-14.31222248410887}] +"C4H10-qmmm-gauss-7.inp" = [{matcher="M001", tol=2e-13, ref=-14.81644226181260}] +"C4H10-qmmm-gauss-9.inp" = [{matcher="M007", tol=1.0E-14, ref=-14.5593809076}] +"C4H10-qmmm-gauss-10.inp" = [{matcher="M007", tol=2e-12, ref=-58.7819435511}] +"C4H10-qmmm-gauss-11.inp" = [{matcher="M007", tol=1.0E-14, ref=-69.4186451942}] +"C11H24-qmmm-gauss-0.inp" = [{matcher="M007", tol=1.0E-14, ref=-27.4305594836}] +"sio2-qmmm-gauss-1.inp" = [{matcher="M001", tol=2e-13, ref=-487.25602648630161}] +"sio2-qmmm-gauss-2.inp" = [{matcher="M001", tol=3e-13, ref=-487.31898448582240}] +"sio2-qmmm-gauss-3.inp" = [{matcher="M001", tol=2e-13, ref=-488.02714102063817}] +"constr.inp" = [{matcher="M007", tol=7e-12, ref=-28.231415141199999}] +# different parallel scheme +"C4H10-qmmm-gauss-12.inp" = [{matcher="M001", tol=2E-13, ref=-14.31222248410887}] +# hbonds selective constraints on QM and MM subsystems +"constr_hb_mm.inp" = [{matcher="M001", tol=2e-13, ref=-30.72831524249530}] +"constr_hb_qm.inp" = [{matcher="M001", tol=2e-13, ref=-30.55019251858206}] +#constraints +"water_3_dist.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.171314409828E+02}] +#EOF diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES b/tests/QMMM/QS/regtest-4/TEST_FILES deleted file mode 100644 index 9b6f31169a..0000000000 --- a/tests/QMMM/QS/regtest-4/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -#Periodic calculation -crys_per_qmmm.inp 1 7e-12 -0.08375440741138 -crys_per_qmmm_anal.inp 1 4e-11 -0.03306937253896 -crys_per_qmmm_spln.inp 1 4e-11 -0.03306936689191 -# none calculation + periodic -> switch off periodic -crys_per_qmmm_none.inp 1 7e-12 -0.08375440741161 -# check zero of the potential for charged QM systems -acn-qmmm-re.inp 1 1e-12 -14.78512402427952 -# check a qm/mm nasty topology -acn-conn-1.inp 1 4e-09 -291.88277947852032 -wat_nacl.inp 11 2e-13 -16.691503876246994 -#EOF diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES.toml b/tests/QMMM/QS/regtest-4/TEST_FILES.toml new file mode 100644 index 0000000000..49f9bc91e4 --- /dev/null +++ b/tests/QMMM/QS/regtest-4/TEST_FILES.toml @@ -0,0 +1,17 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +#Periodic calculation +"crys_per_qmmm.inp" = [{matcher="M001", tol=7e-12, ref=-0.08375440741138}] +"crys_per_qmmm_anal.inp" = [{matcher="M001", tol=4e-11, ref=-0.03306937253896}] +"crys_per_qmmm_spln.inp" = [{matcher="M001", tol=4e-11, ref=-0.03306936689191}] +# none calculation + periodic -> switch off periodic +"crys_per_qmmm_none.inp" = [{matcher="M001", tol=7e-12, ref=-0.08375440741161}] +# check zero of the potential for charged QM systems +"acn-qmmm-re.inp" = [{matcher="M001", tol=1e-12, ref=-14.78512402427952}] +# check a qm/mm nasty topology +"acn-conn-1.inp" = [{matcher="M001", tol=4e-09, ref=-291.88277947852032}] +"wat_nacl.inp" = [{matcher="M011", tol=2e-13, ref=-16.691503876246994}] +#EOF diff --git a/tests/QMMM/QS/regtest-cdft/TEST_FILES b/tests/QMMM/QS/regtest-cdft/TEST_FILES deleted file mode 100644 index 608fe4a75f..0000000000 --- a/tests/QMMM/QS/regtest-cdft/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -HeH-water-noconstraint.inp 1 2e-11 -2.95332848940723 -# The MM part seems to introduce noise that is difficult to account for -# So just running the test successfully is sufficient -HeH-water-cdft-state-1.inp 0 -HeH-water-cdft-state-2.inp 0 -# These tests compute the electronic coupling in parallel/serial modes -# Tests the charge transfer energy which is not prone to noise -HeH-water-mixed-cdft-1.inp 75 5e-10 0.318940758387 -HeH-water-mixed-cdft-2.inp 75 5e-10 0.318940758387 -# MD tests in parallel/serial modes -HeH-water-mixed-cdft-3.inp 11 1e-09 -2.564762048904492 -HeH-water-mixed-cdft-4.inp 11 2e-09 -2.564762048791228 -#EOF diff --git a/tests/QMMM/QS/regtest-cdft/TEST_FILES.toml b/tests/QMMM/QS/regtest-cdft/TEST_FILES.toml new file mode 100644 index 0000000000..c06130297e --- /dev/null +++ b/tests/QMMM/QS/regtest-cdft/TEST_FILES.toml @@ -0,0 +1,17 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"HeH-water-noconstraint.inp" = [{matcher="M001", tol=2e-11, ref=-2.95332848940723}] +# The MM part seems to introduce noise that is difficult to account for +# So just running the test successfully is sufficient +"HeH-water-cdft-state-1.inp" = [] +"HeH-water-cdft-state-2.inp" = [] +# These tests compute the electronic coupling in parallel/serial modes +# Tests the charge transfer energy which is not prone to noise +"HeH-water-mixed-cdft-1.inp" = [{matcher="M075", tol=5e-10, ref=0.318940758387}] +"HeH-water-mixed-cdft-2.inp" = [{matcher="M075", tol=5e-10, ref=0.318940758387}] +# MD tests in parallel/serial modes +"HeH-water-mixed-cdft-3.inp" = [{matcher="M011", tol=1e-09, ref=-2.564762048904492}] +"HeH-water-mixed-cdft-4.inp" = [{matcher="M011", tol=2e-09, ref=-2.564762048791228}] +#EOF diff --git a/tests/QMMM/QS/regtest-gapw/TEST_FILES b/tests/QMMM/QS/regtest-gapw/TEST_FILES deleted file mode 100644 index e964a70f87..0000000000 --- a/tests/QMMM/QS/regtest-gapw/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# QM/MM -C11H24-qmmmgapwall-gauss-0.inp 1 2e-13 -156.88271046728136 -C11H24-qmmmgapw-gauss-0.inp 7 7e-12 -28.042197352500001 -H2O-qmmm-gapw-fdbg.inp 1 1e-13 -15.85173442489609 -H2O-qmmm-hfx.inp 2 1e-11 -17.6043379384 -#EOF diff --git a/tests/QMMM/QS/regtest-gapw/TEST_FILES.toml b/tests/QMMM/QS/regtest-gapw/TEST_FILES.toml new file mode 100644 index 0000000000..4c6dbc464b --- /dev/null +++ b/tests/QMMM/QS/regtest-gapw/TEST_FILES.toml @@ -0,0 +1,11 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# QM/MM +"C11H24-qmmmgapwall-gauss-0.inp" = [{matcher="M001", tol=2e-13, ref=-156.88271046728136}] +"C11H24-qmmmgapw-gauss-0.inp" = [{matcher="M007", tol=7e-12, ref=-28.042197352500001}] +"H2O-qmmm-gapw-fdbg.inp" = [{matcher="M001", tol=1e-13, ref=-15.85173442489609}] +"H2O-qmmm-hfx.inp" = [{matcher="M002", tol=1e-11, ref=-17.6043379384}] +#EOF diff --git a/tests/QMMM/QS/regtest-image/TEST_FILES b/tests/QMMM/QS/regtest-image/TEST_FILES deleted file mode 100644 index 501794bcb7..0000000000 --- a/tests/QMMM/QS/regtest-image/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# QM/MM -Cu-H2-qmmm-image-1.inp 1 4e-12 -1.11673069976103 -Cu-H2-qmmm-image-1-gpw.inp 1 4e-12 -1.11673069976103 -Cu-H2-qmmm-image-2.inp 1 4e-12 -1.15440438005054 -Cu-H2-qmmm-image-3.inp 1 4e-12 -1.11673069976121 -Cu-H2-qmmm-image-4.inp 1 2e-13 -1.11520145054562 -#EOF diff --git a/tests/QMMM/QS/regtest-image/TEST_FILES.toml b/tests/QMMM/QS/regtest-image/TEST_FILES.toml new file mode 100644 index 0000000000..de98fe3992 --- /dev/null +++ b/tests/QMMM/QS/regtest-image/TEST_FILES.toml @@ -0,0 +1,12 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# QM/MM +"Cu-H2-qmmm-image-1.inp" = [{matcher="M001", tol=4e-12, ref=-1.11673069976103}] +"Cu-H2-qmmm-image-1-gpw.inp" = [{matcher="M001", tol=4e-12, ref=-1.11673069976103}] +"Cu-H2-qmmm-image-2.inp" = [{matcher="M001", tol=4e-12, ref=-1.15440438005054}] +"Cu-H2-qmmm-image-3.inp" = [{matcher="M001", tol=4e-12, ref=-1.11673069976121}] +"Cu-H2-qmmm-image-4.inp" = [{matcher="M001", tol=2e-13, ref=-1.11520145054562}] +#EOF diff --git a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES b/tests/QMMM/QS/regtest-lrigpw/TEST_FILES.toml similarity index 76% rename from tests/QMMM/QS/regtest-lrigpw/TEST_FILES rename to tests/QMMM/QS/regtest-lrigpw/TEST_FILES.toml index 7de992295f..18ed387dae 100644 --- a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QMMM/QS/regtest-lrigpw/TEST_FILES.toml @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM links -C11H24-qmmm-gauss-0-lrigpw.inp 1 6.0E-13 -28.00745026098060 +"C11H24-qmmm-gauss-0-lrigpw.inp" = [{matcher="M001", tol=6.0E-13, ref=-28.00745026098060}] #EOF diff --git a/tests/QMMM/QS/regtest-shell-pol/TEST_FILES b/tests/QMMM/QS/regtest-shell-pol/TEST_FILES.toml similarity index 63% rename from tests/QMMM/QS/regtest-shell-pol/TEST_FILES rename to tests/QMMM/QS/regtest-shell-pol/TEST_FILES.toml index 1e59b453f5..3c304f9863 100644 --- a/tests/QMMM/QS/regtest-shell-pol/TEST_FILES +++ b/tests/QMMM/QS/regtest-shell-pol/TEST_FILES.toml @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM with shell model -input_rigid.inp 11 1e-11 -178.836492429973987 -input_shell.inp 11 1e-11 -178.836492433542986 +"input_rigid.inp" = [{matcher="M011", tol=1e-11, ref=-178.836492429973987}] +"input_shell.inp" = [{matcher="M011", tol=1e-11, ref=-178.836492433542986}] #EOF diff --git a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES.toml similarity index 61% rename from tests/QMMM/SE/regtest-force-mixing/TEST_FILES rename to tests/QMMM/SE/regtest-force-mixing/TEST_FILES.toml index 3926fd0843..3724d8e367 100644 --- a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES +++ b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES.toml @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -Lysozyme_small_NVT.inp 2 1.0E-14 -0.663397284084E+03 -tyrosine_NVT.inp 2 1.0E-14 -481.71605988300001 +"Lysozyme_small_NVT.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.663397284084E+03}] +"tyrosine_NVT.inp" = [{matcher="M002", tol=1.0E-14, ref=-481.71605988300001}] #EOF diff --git a/tests/QMMM/SE/regtest/TEST_FILES b/tests/QMMM/SE/regtest/TEST_FILES deleted file mode 100644 index 828b4e6d77..0000000000 --- a/tests/QMMM/SE/regtest/TEST_FILES +++ /dev/null @@ -1,28 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# QM/MM -water_3.inp 2 1.0E-14 -0.127773471727E+02 -mol.inp 2 1.0E-14 -0.713831957463E+02 -h2_dbg_0.inp 2 1.0E-14 -0.752127006152E-02 -h2_dbg_1.inp 2 1.0E-14 0.744910443617E-01 -h2_dbg_-2_2.inp 3 1.0E-14 -316.51427641772011 -h2_dbg_-2.inp 3 1.0E-14 -14.74473538369448 -water_3_fdbg.inp 3 1.0E-14 -348.94150458005100 -water_3_fdbg_inv.inp 3 1.0E-14 -352.12828908277055 -water_3_full.inp 7 1.0E-14 -12.8190719912 -water_3_full_num.inp 7 1.0E-14 -12.8190719693 -#QMMM Walls -water_3_NOwalls.inp 2 1.0E-14 -0.127907027267E+02 -water_3_walls.inp 2 1.0E-14 -0.127764135533E+02 -water_3_walls_q.inp 2 1.0E-14 -0.127866977452E+02 -zwitt.inp 2 6e-12 -0.336338875788E+02 -#QMMM thermostat regions -mol_CSVR_gen1.inp 2 1.0E-14 -0.376904929147E+02 -mol_CSVR_gen2.inp 2 1.0E-14 -0.376750907406E+02 -mol_CSVR_gen3.inp 2 1.0E-14 -0.377007451987E+02 -#Spherical cutoff -mol_sph_cut.inp 2 1.0E-14 -0.707096968263E+02 -#EOF diff --git a/tests/QMMM/SE/regtest/TEST_FILES.toml b/tests/QMMM/SE/regtest/TEST_FILES.toml new file mode 100644 index 0000000000..db2ed736e0 --- /dev/null +++ b/tests/QMMM/SE/regtest/TEST_FILES.toml @@ -0,0 +1,28 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# QM/MM +"water_3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.127773471727E+02}] +"mol.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.713831957463E+02}] +"h2_dbg_0.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.752127006152E-02}] +"h2_dbg_1.inp" = [{matcher="M002", tol=1.0E-14, ref=0.744910443617E-01}] +"h2_dbg_-2_2.inp" = [{matcher="M003", tol=1.0E-14, ref=-316.51427641772011}] +"h2_dbg_-2.inp" = [{matcher="M003", tol=1.0E-14, ref=-14.74473538369448}] +"water_3_fdbg.inp" = [{matcher="M003", tol=1.0E-14, ref=-348.94150458005100}] +"water_3_fdbg_inv.inp" = [{matcher="M003", tol=1.0E-14, ref=-352.12828908277055}] +"water_3_full.inp" = [{matcher="M007", tol=1.0E-14, ref=-12.8190719912}] +"water_3_full_num.inp" = [{matcher="M007", tol=1.0E-14, ref=-12.8190719693}] +#QMMM Walls +"water_3_NOwalls.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.127907027267E+02}] +"water_3_walls.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.127764135533E+02}] +"water_3_walls_q.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.127866977452E+02}] +"zwitt.inp" = [{matcher="M002", tol=6e-12, ref=-0.336338875788E+02}] +#QMMM thermostat regions +"mol_CSVR_gen1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.376904929147E+02}] +"mol_CSVR_gen2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.376750907406E+02}] +"mol_CSVR_gen3.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.377007451987E+02}] +#Spherical cutoff +"mol_sph_cut.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.707096968263E+02}] +#EOF diff --git a/tests/QMMM/SE/regtest_2/TEST_FILES b/tests/QMMM/SE/regtest_2/TEST_FILES deleted file mode 100644 index cfc247aaa5..0000000000 --- a/tests/QMMM/SE/regtest_2/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# QM/MM -nh3_g4x6_excl_mm.inp 2 1.0E-14 -0.913069017786E+01 -nh3_g4x6_excl_qm.inp 2 1.0E-14 -0.913127863162E+01 -water_colv_excl_mm.inp 2 1.0E-14 -0.128071776255E+02 -water_colv_excl_qm.inp 2 1.0E-14 -0.128078086386E+02 -water_fixd_excl_mm.inp 2 1.0E-14 -0.128094856912E+02 -water_fixd_excl_qm.inp 2 1.0E-14 -0.128087667071E+02 -water_g3x3_excl_mm.inp 2 1.0E-14 -0.128057061878E+02 -water_g3x3_excl_qm.inp 2 1.0E-14 -0.128090813557E+02 -# QMMM with manybody potential -Si_tersoff_qmmm.inp 3 2e-13 -3418.0680930896369 -#EOF diff --git a/tests/QMMM/SE/regtest_2/TEST_FILES.toml b/tests/QMMM/SE/regtest_2/TEST_FILES.toml new file mode 100644 index 0000000000..84878ba9da --- /dev/null +++ b/tests/QMMM/SE/regtest_2/TEST_FILES.toml @@ -0,0 +1,17 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# QM/MM +"nh3_g4x6_excl_mm.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.913069017786E+01}] +"nh3_g4x6_excl_qm.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.913127863162E+01}] +"water_colv_excl_mm.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.128071776255E+02}] +"water_colv_excl_qm.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.128078086386E+02}] +"water_fixd_excl_mm.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.128094856912E+02}] +"water_fixd_excl_qm.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.128087667071E+02}] +"water_g3x3_excl_mm.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.128057061878E+02}] +"water_g3x3_excl_qm.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.128090813557E+02}] +# QMMM with manybody potential +"Si_tersoff_qmmm.inp" = [{matcher="M003", tol=2e-13, ref=-3418.0680930896369}] +#EOF diff --git a/tests/QMMM/xTB/regtest/TEST_FILES b/tests/QMMM/xTB/regtest/TEST_FILES deleted file mode 100644 index a3ae824ebc..0000000000 --- a/tests/QMMM/xTB/regtest/TEST_FILES +++ /dev/null @@ -1,22 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# QM/MM -wdim_scc.inp 1 1.0E-14 -5.77017237051011 -wdim_nonscc.inp 1 1.0E-14 -5.77017237051011 -wdimmc_scc.inp 1 1.0E-14 -5.76659939309740 -wdimmc_nonscc.inp 1 1.0E-14 -5.76659939309740 -epc_1.inp 1 1.0E-14 -5.77019903377017 -epc_2.inp 1 1.0E-14 -5.77017237051011 -epc_3.inp 1 1.0E-14 -5.77019903377017 -epc_4.inp 1 1.0E-14 -5.77021119370205 -fdeb_1.inp 0 -fdeb_2.inp 0 -fdeb_3.inp 0 -fdeb_4.inp 0 -fdeb_5.inp 0 -fdeb_6.inp 0 -fdeb_7.inp 0 -#EOF diff --git a/tests/QMMM/xTB/regtest/TEST_FILES.toml b/tests/QMMM/xTB/regtest/TEST_FILES.toml new file mode 100644 index 0000000000..be5f07ce81 --- /dev/null +++ b/tests/QMMM/xTB/regtest/TEST_FILES.toml @@ -0,0 +1,22 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# QM/MM +"wdim_scc.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77017237051011}] +"wdim_nonscc.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77017237051011}] +"wdimmc_scc.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.76659939309740}] +"wdimmc_nonscc.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.76659939309740}] +"epc_1.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77019903377017}] +"epc_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77017237051011}] +"epc_3.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77019903377017}] +"epc_4.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77021119370205}] +"fdeb_1.inp" = [] +"fdeb_2.inp" = [] +"fdeb_3.inp" = [] +"fdeb_4.inp" = [] +"fdeb_5.inp" = [] +"fdeb_6.inp" = [] +"fdeb_7.inp" = [] +#EOF diff --git a/tests/QS/regtest-hfx-bug-1/TEST_FILES b/tests/QS/TEST_FILES.toml similarity index 65% rename from tests/QS/regtest-hfx-bug-1/TEST_FILES rename to tests/QS/TEST_FILES.toml index 050252e064..ae8ef5b10b 100644 --- a/tests/QS/regtest-hfx-bug-1/TEST_FILES +++ b/tests/QS/TEST_FILES.toml @@ -1,5 +1,5 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -bug-1.inp 1 1E-10 -337.990644935698754 +"C.inp" = [{matcher="M001", tol=7e-12, ref=-5.3386305984555102}] #EOF diff --git a/tests/QS/regtest-LnPP2/TEST_FILES b/tests/QS/regtest-LnPP2/TEST_FILES deleted file mode 100644 index 881684f26e..0000000000 --- a/tests/QS/regtest-LnPP2/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -cecl3.inp 1 1e-12 -77.31559707496631 -prcl3.inp 1 1e-12 -78.91224828674710 -ndcl3.inp 1 1e-12 -79.61092934924595 -pmcl3.inp 1 1e-12 -79.80305283944482 -smcl3.inp 1 1e-12 -80.73520444340637 -eucl3.inp 1 1e-12 -81.46010323237014 -gdcl3.inp 1 1e-12 -82.08536205402194 -tbcl3.inp 1 1e-12 -82.73896727355218 -dycl3.inp 1 1e-12 -83.38393687140470 -hocl3.inp 1 1e-12 -84.04982298690273 -ercl3.inp 1 1e-12 -84.72562058356527 -tmcl3.inp 1 1e-12 -85.00748037087227 -ybcl3.inp 1 1e-12 -85.87918090026510 -lucl3.inp 1 1e-12 -86.48488077721177 diff --git a/tests/QS/regtest-LnPP2/TEST_FILES.toml b/tests/QS/regtest-LnPP2/TEST_FILES.toml new file mode 100644 index 0000000000..5c73917dae --- /dev/null +++ b/tests/QS/regtest-LnPP2/TEST_FILES.toml @@ -0,0 +1,19 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"cecl3.inp" = [{matcher="M001", tol=1e-12, ref=-77.31559707496631}] +"prcl3.inp" = [{matcher="M001", tol=1e-12, ref=-78.91224828674710}] +"ndcl3.inp" = [{matcher="M001", tol=1e-12, ref=-79.61092934924595}] +"pmcl3.inp" = [{matcher="M001", tol=1e-12, ref=-79.80305283944482}] +"smcl3.inp" = [{matcher="M001", tol=1e-12, ref=-80.73520444340637}] +"eucl3.inp" = [{matcher="M001", tol=1e-12, ref=-81.46010323237014}] +"gdcl3.inp" = [{matcher="M001", tol=1e-12, ref=-82.08536205402194}] +"tbcl3.inp" = [{matcher="M001", tol=1e-12, ref=-82.73896727355218}] +"dycl3.inp" = [{matcher="M001", tol=1e-12, ref=-83.38393687140470}] +"hocl3.inp" = [{matcher="M001", tol=1e-12, ref=-84.04982298690273}] +"ercl3.inp" = [{matcher="M001", tol=1e-12, ref=-84.72562058356527}] +"tmcl3.inp" = [{matcher="M001", tol=1e-12, ref=-85.00748037087227}] +"ybcl3.inp" = [{matcher="M001", tol=1e-12, ref=-85.87918090026510}] +"lucl3.inp" = [{matcher="M001", tol=1e-12, ref=-86.48488077721177}] diff --git a/tests/QS/regtest-admm-1/TEST_FILES b/tests/QS/regtest-admm-1/TEST_FILES deleted file mode 100644 index d845e28510..0000000000 --- a/tests/QS/regtest-admm-1/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -CH3-BP-MO_DIAG.inp 1 1e-13 -7.36936246287967 -CH3-BP-MO_NO_DIAG.inp 1 1e-13 -7.36936246287966 -CH3-BP-NONE.inp 1 5e-13 -7.36784986947964 -CH3-BP-NONE_OT_OFF.inp 1 5e-14 -7.39804794172732 -CH3-BP-NO_CORR_GPW.inp 1 1e-13 -7.40339636702633 -CH3-BP-NO_CORR_GAPW.inp 1 5e-13 -38.83705343348557 -H2O-admm-emd.inp 2 1e-11 -0.167643118299E+02 -H2-admm-rtp.inp 1 1e-12 -0.76379607928513 -H2-admm-rtp_restart.inp 1 1e-12 -0.76379608071662 -#EOF diff --git a/tests/QS/regtest-admm-1/TEST_FILES.toml b/tests/QS/regtest-admm-1/TEST_FILES.toml new file mode 100644 index 0000000000..74ba419fa6 --- /dev/null +++ b/tests/QS/regtest-admm-1/TEST_FILES.toml @@ -0,0 +1,13 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"CH3-BP-MO_DIAG.inp" = [{matcher="M001", tol=1e-13, ref=-7.36936246287967}] +"CH3-BP-MO_NO_DIAG.inp" = [{matcher="M001", tol=1e-13, ref=-7.36936246287966}] +"CH3-BP-NONE.inp" = [{matcher="M001", tol=5e-13, ref=-7.36784986947964}] +"CH3-BP-NONE_OT_OFF.inp" = [{matcher="M001", tol=5e-14, ref=-7.39804794172732}] +"CH3-BP-NO_CORR_GPW.inp" = [{matcher="M001", tol=1e-13, ref=-7.40339636702633}] +"CH3-BP-NO_CORR_GAPW.inp" = [{matcher="M001", tol=5e-13, ref=-38.83705343348557}] +"H2O-admm-emd.inp" = [{matcher="M002", tol=1e-11, ref=-0.167643118299E+02}] +"H2-admm-rtp.inp" = [{matcher="M001", tol=1e-12, ref=-0.76379607928513}] +"H2-admm-rtp_restart.inp" = [{matcher="M001", tol=1e-12, ref=-0.76379608071662}] +#EOF diff --git a/tests/QS/regtest-admm-2/TEST_FILES b/tests/QS/regtest-admm-2/TEST_FILES deleted file mode 100644 index 48cb9c4efb..0000000000 --- a/tests/QS/regtest-admm-2/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14 -7.36936246287966 -CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 6e-14 -7.40082080371464 -CH3-BP-CAUCHY.inp 1 1e-13 -7.36936246287966 -CH3-BP-CAUCHY_OT_OFF.inp 1 6e-14 -7.40082080371464 -CH4-BP-MO_DIAG.inp 1 2e-13 -8.07859057522753 -CH4-BP-MO_NO_DIAG.inp 1 2e-13 -8.07859057522753 -CH4-BP-NONE.inp 1 2e-13 -8.07630758920436 -#EOF diff --git a/tests/QS/regtest-admm-2/TEST_FILES.toml b/tests/QS/regtest-admm-2/TEST_FILES.toml new file mode 100644 index 0000000000..6c9a3765c8 --- /dev/null +++ b/tests/QS/regtest-admm-2/TEST_FILES.toml @@ -0,0 +1,8 @@ +"CH3-BP-CAUCHY_SUBSPACE.inp" = [{matcher="M001", tol=6e-14, ref=-7.36936246287966}] +"CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp" = [{matcher="M001", tol=6e-14, ref=-7.40082080371464}] +"CH3-BP-CAUCHY.inp" = [{matcher="M001", tol=1e-13, ref=-7.36936246287966}] +"CH3-BP-CAUCHY_OT_OFF.inp" = [{matcher="M001", tol=6e-14, ref=-7.40082080371464}] +"CH4-BP-MO_DIAG.inp" = [{matcher="M001", tol=2e-13, ref=-8.07859057522753}] +"CH4-BP-MO_NO_DIAG.inp" = [{matcher="M001", tol=2e-13, ref=-8.07859057522753}] +"CH4-BP-NONE.inp" = [{matcher="M001", tol=2e-13, ref=-8.07630758920436}] +#EOF diff --git a/tests/QS/regtest-admm-3/TEST_FILES b/tests/QS/regtest-admm-3/TEST_FILES deleted file mode 100644 index 9230da01a0..0000000000 --- a/tests/QS/regtest-admm-3/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -CH4-BP-NONE_OT_OFF.inp 1 3e-14 -8.07712136198516 -CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 -8.07859057522753 -CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105874 -CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057522754 -CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105874 -H2+-BLOCKED-PURIFY-OFF.inp 1 2e-12 -0.45795647554813002 -H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07 -0.49529003346435002 -admm_dbcsr_thread_dist.inp 1 6e-07 -217.925807548683224 -#EOF diff --git a/tests/QS/regtest-admm-3/TEST_FILES.toml b/tests/QS/regtest-admm-3/TEST_FILES.toml new file mode 100644 index 0000000000..f575a0b37c --- /dev/null +++ b/tests/QS/regtest-admm-3/TEST_FILES.toml @@ -0,0 +1,9 @@ +"CH4-BP-NONE_OT_OFF.inp" = [{matcher="M001", tol=3e-14, ref=-8.07712136198516}] +"CH4-BP-CAUCHY_SUBSPACE.inp" = [{matcher="M001", tol=2e-13, ref=-8.07859057522753}] +"CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp" = [{matcher="M001", tol=3e-14, ref=-8.07921185105874}] +"CH4-BP-CAUCHY.inp" = [{matcher="M001", tol=2e-13, ref=-8.07859057522754}] +"CH4-BP-CAUCHY_OT_OFF.inp" = [{matcher="M001", tol=3e-14, ref=-8.07921185105874}] +"H2+-BLOCKED-PURIFY-OFF.inp" = [{matcher="M001", tol=2e-12, ref=-0.45795647554813002}] +"H2+-BLOCKED-PURIFY-FULL.inp" = [{matcher="M001", tol=2e-07, ref=-0.49529003346435002}] +"admm_dbcsr_thread_dist.inp" = [{matcher="M001", tol=6e-07, ref=-217.925807548683224}] +#EOF diff --git a/tests/QS/regtest-admm-4/TEST_FILES b/tests/QS/regtest-admm-4/TEST_FILES deleted file mode 100644 index d6a4ccf11f..0000000000 --- a/tests/QS/regtest-admm-4/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -H2+-BLOCKED-PURIFY-BLOCKED.inp 1 2e-12 -0.49553675525916002 -2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-13 -34.07703448825141 -2H2O-BLOCKED-PURIFY-FULL.inp 1 3e-13 -34.07711205541384 -2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-13 -34.07703448825141 -MD-1.inp 1 2e-10 -8.0907001008828097 -MD-2_OT.inp 1 1E-10 -8.0881569069021495 -MD-2_no_OT.inp 1 2e-11 -8.0881759470416394 -#EOF diff --git a/tests/QS/regtest-admm-4/TEST_FILES.toml b/tests/QS/regtest-admm-4/TEST_FILES.toml new file mode 100644 index 0000000000..4a6c6f3d59 --- /dev/null +++ b/tests/QS/regtest-admm-4/TEST_FILES.toml @@ -0,0 +1,8 @@ +"H2+-BLOCKED-PURIFY-BLOCKED.inp" = [{matcher="M001", tol=2e-12, ref=-0.49553675525916002}] +"2H2O-BLOCKED-PURIFY-OFF.inp" = [{matcher="M001", tol=3e-13, ref=-34.07703448825141}] +"2H2O-BLOCKED-PURIFY-FULL.inp" = [{matcher="M001", tol=3e-13, ref=-34.07711205541384}] +"2H2O-BLOCKED-PURIFY-BLOCKED.inp" = [{matcher="M001", tol=3e-13, ref=-34.07703448825141}] +"MD-1.inp" = [{matcher="M001", tol=2e-10, ref=-8.0907001008828097}] +"MD-2_OT.inp" = [{matcher="M001", tol=1E-10, ref=-8.0881569069021495}] +"MD-2_no_OT.inp" = [{matcher="M001", tol=2e-11, ref=-8.0881759470416394}] +#EOF diff --git a/tests/QS/regtest-admm-dm/TEST_FILES b/tests/QS/regtest-admm-dm/TEST_FILES deleted file mode 100644 index 9dc799face..0000000000 --- a/tests/QS/regtest-admm-dm/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -CH3-BP-McWeeny.inp 1 2e-13 -7.36936245523571 -CH3-BP-NONE_DM.inp 1 5e-13 -7.36784986947964 -CH3-BP-NONE_DM_OT_OFF.inp 1 5.0E-14 -7.39804787149080 -CH4-BP-NONE_DM.inp 1 2e-13 -8.07630758920456 -CH4-BP-NONE_DM_OT_OFF.inp 1 5e-14 -8.07712135364825 -2H2O-BLOCKED-NONE_DM.inp 1 3e-13 -34.07703448825141 -H2+-BLOCKED-NONE_DM.inp 1 2e-12 -0.45795647554813002 -#EOF diff --git a/tests/QS/regtest-admm-dm/TEST_FILES.toml b/tests/QS/regtest-admm-dm/TEST_FILES.toml new file mode 100644 index 0000000000..7ff2521356 --- /dev/null +++ b/tests/QS/regtest-admm-dm/TEST_FILES.toml @@ -0,0 +1,11 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"CH3-BP-McWeeny.inp" = [{matcher="M001", tol=2e-13, ref=-7.36936245523571}] +"CH3-BP-NONE_DM.inp" = [{matcher="M001", tol=5e-13, ref=-7.36784986947964}] +"CH3-BP-NONE_DM_OT_OFF.inp" = [{matcher="M001", tol=5.0E-14, ref=-7.39804787149080}] +"CH4-BP-NONE_DM.inp" = [{matcher="M001", tol=2e-13, ref=-8.07630758920456}] +"CH4-BP-NONE_DM_OT_OFF.inp" = [{matcher="M001", tol=5e-14, ref=-8.07712135364825}] +"2H2O-BLOCKED-NONE_DM.inp" = [{matcher="M001", tol=3e-13, ref=-34.07703448825141}] +"H2+-BLOCKED-NONE_DM.inp" = [{matcher="M001", tol=2e-12, ref=-0.45795647554813002}] +#EOF diff --git a/tests/QS/regtest-admm-gapw/TEST_FILES b/tests/QS/regtest-admm-gapw/TEST_FILES deleted file mode 100644 index 9da0dc9a5f..0000000000 --- a/tests/QS/regtest-admm-gapw/TEST_FILES +++ /dev/null @@ -1,22 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# These tests are a representative set of the GPW ADMM tests, but run under GAPW. The results differ -# because of the highly non-convreged nature of the calculations (but agree for converged parameters) -CH3-BP-MO_DIAG.inp 1 1e-12 -7.34857884918408 -CH3-BP-MO_NO_DIAG.inp 1 1e-12 -7.34857884918410 -CH3-BP-CAUCHY.inp 1 1e-12 -7.34857884918407 -CH4-BP-CAUCHY_SUBSPACE.inp 1 1e-12 -8.05244367959413 -H2+-BLOCKED-PURIFY-FULL.inp 1 1e-12 -0.50560527586196 -H2O-ADMMP-OPTX.inp 1 1e-12 -16.84585714177486 -O2-triplet-ADMMS.inp 1 1e-10 -31.31453544662221 -MD-1.inp 1 5e-10 -8.05212222523879 -# these tests are only possible under GAPW since they involve ALL electron calculations -H2-geo-ALL.inp 1 5e-10 -1.15560300364748 -MD-2-ALL.inp 1 5e-10 -8.05318571814679 -# GAPW_XC tests -H2-geo-XC.inp 1 5e-10 -1.15201574159787 -H2O-ADMMP-XC.inp 1 1e-12 -16.85600729246631 -# GAPW ADMM with RTP -H2O-admm-emd.inp 2 1e-10 -0.167606735386E+02 -#EOF diff --git a/tests/QS/regtest-admm-gapw/TEST_FILES.toml b/tests/QS/regtest-admm-gapw/TEST_FILES.toml new file mode 100644 index 0000000000..431fcef5d1 --- /dev/null +++ b/tests/QS/regtest-admm-gapw/TEST_FILES.toml @@ -0,0 +1,22 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# These tests are a representative set of the GPW ADMM tests, but run under GAPW. The results differ +# because of the highly non-convreged nature of the calculations (but agree for converged parameters) +"CH3-BP-MO_DIAG.inp" = [{matcher="M001", tol=1e-12, ref=-7.34857884918408}] +"CH3-BP-MO_NO_DIAG.inp" = [{matcher="M001", tol=1e-12, ref=-7.34857884918410}] +"CH3-BP-CAUCHY.inp" = [{matcher="M001", tol=1e-12, ref=-7.34857884918407}] +"CH4-BP-CAUCHY_SUBSPACE.inp" = [{matcher="M001", tol=1e-12, ref=-8.05244367959413}] +"H2+-BLOCKED-PURIFY-FULL.inp" = [{matcher="M001", tol=1e-12, ref=-0.50560527586196}] +"H2O-ADMMP-OPTX.inp" = [{matcher="M001", tol=1e-12, ref=-16.84585714177486}] +"O2-triplet-ADMMS.inp" = [{matcher="M001", tol=1e-10, ref=-31.31453544662221}] +"MD-1.inp" = [{matcher="M001", tol=5e-10, ref=-8.05212222523879}] +# these tests are only possible under GAPW since they involve ALL electron calculations +"H2-geo-ALL.inp" = [{matcher="M001", tol=5e-10, ref=-1.15560300364748}] +"MD-2-ALL.inp" = [{matcher="M001", tol=5e-10, ref=-8.05318571814679}] +# GAPW_XC tests +"H2-geo-XC.inp" = [{matcher="M001", tol=5e-10, ref=-1.15201574159787}] +"H2O-ADMMP-XC.inp" = [{matcher="M001", tol=1e-12, ref=-16.85600729246631}] +# GAPW ADMM with RTP +"H2O-admm-emd.inp" = [{matcher="M002", tol=1e-10, ref=-0.167606735386E+02}] +#EOF diff --git a/tests/QS/regtest-admm-libxc/TEST_FILES b/tests/QS/regtest-admm-libxc/TEST_FILES deleted file mode 100644 index 87bcd4ad99..0000000000 --- a/tests/QS/regtest-admm-libxc/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -H2O-BP-PBEX.inp 11 1.0E-13 -17.172925552119032 -H2O-BP-OPTX.inp 11 1.0E-13 -17.173082884557527 -H2O-BP-BECKEX.inp 11 1.0E-13 -17.172192115148068 -H2O-BP-Coul.inp 11 1.0E-13 -17.172925552133442 -H2O-BP-sr.inp 11 1.0E-13 -16.712074689018060 -H2O-BP-lr.inp 11 1.0E-13 -16.689871565334784 -H2O-BP-cl.inp 11 1.0E-13 -17.635078754585429 -H2O-BP-cl-trunc.inp 11 1.0E-13 -17.629884992387993 -#EOF diff --git a/tests/QS/regtest-admm-libxc/TEST_FILES.toml b/tests/QS/regtest-admm-libxc/TEST_FILES.toml new file mode 100644 index 0000000000..640bfb052e --- /dev/null +++ b/tests/QS/regtest-admm-libxc/TEST_FILES.toml @@ -0,0 +1,9 @@ +"H2O-BP-PBEX.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.172925552119032}] +"H2O-BP-OPTX.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.173082884557527}] +"H2O-BP-BECKEX.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.172192115148068}] +"H2O-BP-Coul.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.172925552133442}] +"H2O-BP-sr.inp" = [{matcher="M011", tol=1.0E-13, ref=-16.712074689018060}] +"H2O-BP-lr.inp" = [{matcher="M011", tol=1.0E-13, ref=-16.689871565334784}] +"H2O-BP-cl.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.635078754585429}] +"H2O-BP-cl-trunc.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.629884992387993}] +#EOF diff --git a/tests/QS/regtest-admm-qps-2/TEST_FILES b/tests/QS/regtest-admm-qps-2/TEST_FILES deleted file mode 100644 index 44ce7dfcd6..0000000000 --- a/tests/QS/regtest-admm-qps-2/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -H2O-ADMMP-GAPW_force.inp 0 -H2O-ADMMQ-OPTX_geopt.inp 11 1.0e-10 -16.883674379799505 -H2O-ADMMS-HYB_stress.inp 31 1.0e-8 2.12343399949E+04 -O2-ADMMP-HYB_geopt.inp 11 1.0e-10 -31.768410590536480 -O2-ADMMQ-GAPW_stress.inp 31 1.0e-8 2.68914575665E+04 -O2-ADMMS-OPTX_force.inp 0 -#EOF diff --git a/tests/QS/regtest-admm-qps-2/TEST_FILES.toml b/tests/QS/regtest-admm-qps-2/TEST_FILES.toml new file mode 100644 index 0000000000..3a1797a91f --- /dev/null +++ b/tests/QS/regtest-admm-qps-2/TEST_FILES.toml @@ -0,0 +1,10 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"H2O-ADMMP-GAPW_force.inp" = [] +"H2O-ADMMQ-OPTX_geopt.inp" = [{matcher="M011", tol=1.0e-10, ref=-16.883674379799505}] +"H2O-ADMMS-HYB_stress.inp" = [{matcher="M031", tol=1.0e-8, ref=2.12343399949E+04}] +"O2-ADMMP-HYB_geopt.inp" = [{matcher="M011", tol=1.0e-10, ref=-31.768410590536480}] +"O2-ADMMQ-GAPW_stress.inp" = [{matcher="M031", tol=1.0e-8, ref=2.68914575665E+04}] +"O2-ADMMS-OPTX_force.inp" = [] +#EOF diff --git a/tests/QS/regtest-admm-qps/TEST_FILES b/tests/QS/regtest-admm-qps/TEST_FILES deleted file mode 100644 index 675f328e81..0000000000 --- a/tests/QS/regtest-admm-qps/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -H2O-ADMMP-GAPW.inp 11 1e-10 -16.674665413096186 -H2O-ADMMQ-OPTX.inp 11 1e-10 -16.786704774572648 -H2O-ADMMS-HYB.inp 11 1e-10 -17.029441788413777 -O2-ADMMP-HYB.inp 11 1e-10 -31.674238329827670 -O2-ADMMQ-GAPW.inp 11 1e-10 -31.286160089243321 -O2-ADMMS-OPTX.inp 11 1e-10 -31.077934119205473 -#EOF diff --git a/tests/QS/regtest-admm-qps/TEST_FILES.toml b/tests/QS/regtest-admm-qps/TEST_FILES.toml new file mode 100644 index 0000000000..630d045e40 --- /dev/null +++ b/tests/QS/regtest-admm-qps/TEST_FILES.toml @@ -0,0 +1,10 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"H2O-ADMMP-GAPW.inp" = [{matcher="M011", tol=1e-10, ref=-16.674665413096186}] +"H2O-ADMMQ-OPTX.inp" = [{matcher="M011", tol=1e-10, ref=-16.786704774572648}] +"H2O-ADMMS-HYB.inp" = [{matcher="M011", tol=1e-10, ref=-17.029441788413777}] +"O2-ADMMP-HYB.inp" = [{matcher="M011", tol=1e-10, ref=-31.674238329827670}] +"O2-ADMMQ-GAPW.inp" = [{matcher="M011", tol=1e-10, ref=-31.286160089243321}] +"O2-ADMMS-OPTX.inp" = [{matcher="M011", tol=1e-10, ref=-31.077934119205473}] +#EOF diff --git a/tests/QS/regtest-admm-type/TEST_FILES b/tests/QS/regtest-admm-type/TEST_FILES deleted file mode 100644 index ad32d4ae01..0000000000 --- a/tests/QS/regtest-admm-type/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -H2O-ADMM1.inp 11 1e-10 -16.806632978548 -H2O-ADMM2.inp 11 1e-10 -16.718556848108 -H2O-ADMMP-GAPW.inp 11 1e-10 -16.701137600827 -H2O-ADMMQ-OPTX.inp 11 1e-10 -16.813276281820 -H2O-ADMMS-HYB.inp 11 1e-10 -17.056296138649 -#EOF diff --git a/tests/QS/regtest-admm-type/TEST_FILES.toml b/tests/QS/regtest-admm-type/TEST_FILES.toml new file mode 100644 index 0000000000..b2dbada1a8 --- /dev/null +++ b/tests/QS/regtest-admm-type/TEST_FILES.toml @@ -0,0 +1,9 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"H2O-ADMM1.inp" = [{matcher="M011", tol=1e-10, ref=-16.806632978548}] +"H2O-ADMM2.inp" = [{matcher="M011", tol=1e-10, ref=-16.718556848108}] +"H2O-ADMMP-GAPW.inp" = [{matcher="M011", tol=1e-10, ref=-16.701137600827}] +"H2O-ADMMQ-OPTX.inp" = [{matcher="M011", tol=1e-10, ref=-16.813276281820}] +"H2O-ADMMS-HYB.inp" = [{matcher="M011", tol=1e-10, ref=-17.056296138649}] +#EOF diff --git a/tests/QS/regtest-all-electron/TEST_FILES b/tests/QS/regtest-all-electron/TEST_FILES deleted file mode 100644 index f68f617008..0000000000 --- a/tests/QS/regtest-all-electron/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -H2O-xrd.inp 26 1.0E-14 -9.9999991403 -H2O-rhotot-cube.inp 27 1.0E-14 -9.9999990366 -NO2-rhotot-cube.inp 28 1.0E-14 -1.0000002244 -H2O-rho_hard_approx-cube.inp 27 1.0E-14 -10.0000390554 -NO2-rho_hard_approx-cube.inp 28 1.0E-14 -1.0000006762 -#EOF diff --git a/tests/QS/regtest-all-electron/TEST_FILES.toml b/tests/QS/regtest-all-electron/TEST_FILES.toml new file mode 100644 index 0000000000..aeff896abc --- /dev/null +++ b/tests/QS/regtest-all-electron/TEST_FILES.toml @@ -0,0 +1,6 @@ +"H2O-xrd.inp" = [{matcher="M026", tol=1.0E-14, ref=-9.9999991403}] +"H2O-rhotot-cube.inp" = [{matcher="M027", tol=1.0E-14, ref=-9.9999990366}] +"NO2-rhotot-cube.inp" = [{matcher="M028", tol=1.0E-14, ref=-1.0000002244}] +"H2O-rho_hard_approx-cube.inp" = [{matcher="M027", tol=1.0E-14, ref=-10.0000390554}] +"NO2-rho_hard_approx-cube.inp" = [{matcher="M028", tol=1.0E-14, ref=-1.0000006762}] +#EOF diff --git a/tests/QS/regtest-almo-1/TEST_FILES b/tests/QS/regtest-almo-1/TEST_FILES deleted file mode 100644 index 4752657453..0000000000 --- a/tests/QS/regtest-almo-1/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -almo-x.inp 11 1e-11 -137.653122944336531 -almo-guess.inp 11 1e-11 -137.653042893416284 -almo-scf.inp 11 1e-11 -137.652214083887657 -almo-d.inp 11 2e-11 -85.963944793676802 -almo-fullx.inp 11 4e-12 -137.653899517158095 -almo-fullx-then-scf.inp 11 4e-12 -137.653043387277364 -almo-then-wannier.inp 11 4e-12 -137.653091045563713 -#EOF diff --git a/tests/QS/regtest-almo-1/TEST_FILES.toml b/tests/QS/regtest-almo-1/TEST_FILES.toml new file mode 100644 index 0000000000..7afd27b0b4 --- /dev/null +++ b/tests/QS/regtest-almo-1/TEST_FILES.toml @@ -0,0 +1,8 @@ +"almo-x.inp" = [{matcher="M011", tol=1e-11, ref=-137.653122944336531}] +"almo-guess.inp" = [{matcher="M011", tol=1e-11, ref=-137.653042893416284}] +"almo-scf.inp" = [{matcher="M011", tol=1e-11, ref=-137.652214083887657}] +"almo-d.inp" = [{matcher="M011", tol=2e-11, ref=-85.963944793676802}] +"almo-fullx.inp" = [{matcher="M011", tol=4e-12, ref=-137.653899517158095}] +"almo-fullx-then-scf.inp" = [{matcher="M011", tol=4e-12, ref=-137.653043387277364}] +"almo-then-wannier.inp" = [{matcher="M011", tol=4e-12, ref=-137.653091045563713}] +#EOF diff --git a/tests/QS/regtest-almo-2/TEST_FILES b/tests/QS/regtest-almo-2/TEST_FILES deleted file mode 100644 index 7f50e35554..0000000000 --- a/tests/QS/regtest-almo-2/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -almo-fullx.inp 11 1e-11 -137.653869649992146 -almo-no-deloc.inp 11 9e-12 -137.557304848837759 -s-almo-no-deloc.inp 11 2e-5 -376.101195076451177 -s-almo-no-deloc-odd-ne.inp 11 2e-5 -115.255611348790495 -FH-chain.inp 11 3e-10 -98.108319997143496 -ion-pair.inp 11 2e-13 -115.006279639496825 -LiF.inp 11 4e-12 -127.539319485641016 -zero-electron-frag.inp 11 1e-08 -98.728605260047331 -matrix-iterate.inp 11 1e-09 -127.379124535900814 -#EOF diff --git a/tests/QS/regtest-almo-2/TEST_FILES.toml b/tests/QS/regtest-almo-2/TEST_FILES.toml new file mode 100644 index 0000000000..b82bac2bca --- /dev/null +++ b/tests/QS/regtest-almo-2/TEST_FILES.toml @@ -0,0 +1,10 @@ +"almo-fullx.inp" = [{matcher="M011", tol=1e-11, ref=-137.653869649992146}] +"almo-no-deloc.inp" = [{matcher="M011", tol=9e-12, ref=-137.557304848837759}] +"s-almo-no-deloc.inp" = [{matcher="M011", tol=2e-5, ref=-376.101195076451177}] +"s-almo-no-deloc-odd-ne.inp" = [{matcher="M011", tol=2e-5, ref=-115.255611348790495}] +"FH-chain.inp" = [{matcher="M011", tol=3e-10, ref=-98.108319997143496}] +"ion-pair.inp" = [{matcher="M011", tol=2e-13, ref=-115.006279639496825}] +"LiF.inp" = [{matcher="M011", tol=4e-12, ref=-127.539319485641016}] +"zero-electron-frag.inp" = [{matcher="M011", tol=1e-08, ref=-98.728605260047331}] +"matrix-iterate.inp" = [{matcher="M011", tol=1e-09, ref=-127.379124535900814}] +#EOF diff --git a/tests/QS/regtest-almo-eda/TEST_FILES b/tests/QS/regtest-almo-eda/TEST_FILES deleted file mode 100644 index 85662414b4..0000000000 --- a/tests/QS/regtest-almo-eda/TEST_FILES +++ /dev/null @@ -1,2 +0,0 @@ -almo-eda-x.inp 11 1e-08 -85.963743073641155 -#EOF diff --git a/tests/QS/regtest-almo-eda/TEST_FILES.toml b/tests/QS/regtest-almo-eda/TEST_FILES.toml new file mode 100644 index 0000000000..bf6567384e --- /dev/null +++ b/tests/QS/regtest-almo-eda/TEST_FILES.toml @@ -0,0 +1,2 @@ +"almo-eda-x.inp" = [{matcher="M011", tol=1e-08, ref=-85.963743073641155}] +#EOF diff --git a/tests/QS/regtest-almo-md/TEST_FILES b/tests/QS/regtest-almo-md/TEST_FILES deleted file mode 100644 index 1b3d49e5dd..0000000000 --- a/tests/QS/regtest-almo-md/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -almo-md-full-scf.inp 11 1.e-12 -136.705845207359971 -almo-md-full-x-then-scf.inp 11 2.e-12 -136.986095054991779 -almo-md-no-aspc.inp 11 1.e-12 -136.473484272129724 -xalmo-scf-md.inp 11 1.e-12 -136.705599283542284 -almo-md.inp 11 2.e-12 -136.622582484212415 -almo-md-wannier.inp 11 1.e-12 -136.473478973446618 -#EOF diff --git a/tests/QS/regtest-almo-md/TEST_FILES.toml b/tests/QS/regtest-almo-md/TEST_FILES.toml new file mode 100644 index 0000000000..5e1dc672b3 --- /dev/null +++ b/tests/QS/regtest-almo-md/TEST_FILES.toml @@ -0,0 +1,7 @@ +"almo-md-full-scf.inp" = [{matcher="M011", tol=1e-12, ref=-136.705845207359971}] +"almo-md-full-x-then-scf.inp" = [{matcher="M011", tol=2e-12, ref=-136.986095054991779}] +"almo-md-no-aspc.inp" = [{matcher="M011", tol=1e-12, ref=-136.473484272129724}] +"xalmo-scf-md.inp" = [{matcher="M011", tol=1e-12, ref=-136.705599283542284}] +"almo-md.inp" = [{matcher="M011", tol=2e-12, ref=-136.622582484212415}] +"almo-md-wannier.inp" = [{matcher="M011", tol=1e-12, ref=-136.473478973446618}] +#EOF diff --git a/tests/QS/regtest-almo-strong/TEST_FILES b/tests/QS/regtest-almo-strong/TEST_FILES deleted file mode 100644 index a900dfd67d..0000000000 --- a/tests/QS/regtest-almo-strong/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -atomic-water.inp 11 1e-08 -33.939454719891792 -bn.inp 11 1e-10 -50.599959228858097 -BNH2-sheet.inp 11 1e-08 -13.641848381243719 -FH-chain.strong.inp 11 1e-08 -98.638850796080803 -#EOF diff --git a/tests/QS/regtest-almo-strong/TEST_FILES.toml b/tests/QS/regtest-almo-strong/TEST_FILES.toml new file mode 100644 index 0000000000..739ad3c77d --- /dev/null +++ b/tests/QS/regtest-almo-strong/TEST_FILES.toml @@ -0,0 +1,5 @@ +"atomic-water.inp" = [{matcher="M011", tol=1e-08, ref=-33.939454719891792}] +"bn.inp" = [{matcher="M011", tol=1e-10, ref=-50.599959228858097}] +"BNH2-sheet.inp" = [{matcher="M011", tol=1e-08, ref=-13.641848381243719}] +"FH-chain.strong.inp" = [{matcher="M011", tol=1e-08, ref=-98.638850796080803}] +#EOF diff --git a/tests/QS/regtest-almo-trustr/TEST_FILES b/tests/QS/regtest-almo-trustr/TEST_FILES deleted file mode 100644 index b7092b3faa..0000000000 --- a/tests/QS/regtest-almo-trustr/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -BN-cg.inp 11 1e-08 -101.701385613578893 -FHchain-dogleg.inp 11 1e-06 -99.282984855903294 -water-ionic-md-cauchy.inp 11 1e-07 -33.942337065602487 -ice-block-diag-trustr.inp 11 1e-07 -137.557303714425842 -#EOF diff --git a/tests/QS/regtest-almo-trustr/TEST_FILES.toml b/tests/QS/regtest-almo-trustr/TEST_FILES.toml new file mode 100644 index 0000000000..e1809b89d3 --- /dev/null +++ b/tests/QS/regtest-almo-trustr/TEST_FILES.toml @@ -0,0 +1,5 @@ +"BN-cg.inp" = [{matcher="M011", tol=1e-08, ref=-101.701385613578893}] +"FHchain-dogleg.inp" = [{matcher="M011", tol=1e-06, ref=-99.282984855903294}] +"water-ionic-md-cauchy.inp" = [{matcher="M011", tol=1e-07, ref=-33.942337065602487}] +"ice-block-diag-trustr.inp" = [{matcher="M011", tol=1e-07, ref=-137.557303714425842}] +#EOF diff --git a/tests/QS/regtest-as-1/TEST_FILES b/tests/QS/regtest-as-1/TEST_FILES deleted file mode 100644 index 71736a8d62..0000000000 --- a/tests/QS/regtest-as-1/TEST_FILES +++ /dev/null @@ -1,33 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2_gapw_2-2.inp 1 1e-12 -1.12703481947359 -h2_gapw_2-2.inp 92 1e-8 4.08763868 -h2_gapw_2-3.inp 1 1e-12 -1.12703481947359 -h2_gapw_2-3.inp 92 1e-8 6.34131299 -h2_gapw_2-4.inp 1 1e-12 -1.12703481947359 -h2_gapw_2-4.inp 92 1e-8 10.57998079 -h2_gapw_pp_2-2.inp 1 1e-12 -1.12609343153655 -h2_gapw_pp_2-2.inp 92 1e-8 4.08440577 -h2_gapw_pp_2-3.inp 1 1e-12 -1.12609343153655 -h2_gapw_pp_2-3.inp 92 1e-8 6.33491633 -h2_gapw_pp_2-4.inp 1 1e-12 -1.12609343153655 -h2_gapw_pp_2-4.inp 92 1e-8 10.58498318 -h2_gpw_pp_2-2.inp 1 1e-12 -1.12622646044780 -h2_gpw_pp_2-2.inp 92 1e-8 4.08481739 -h2_gpw_pp_2-3.inp 1 1e-12 -1.12622646044780 -h2_gpw_pp_2-3.inp 92 1e-8 6.33543946 -h2_gpw_pp_2-4.inp 1 1e-12 -1.12622646044780 -h2_gpw_pp_2-4.inp 92 1e-8 10.58533205 -h2o_gapw_2-2.inp 1 1e-12 -76.011970410506123 -h2o_gapw_2-2.inp 92 1e-8 77.48403318 -ch2_gapw_2-3.inp 1 1e-12 -38.91914381184247 -ch2_gapw_2-3.inp 92 1e-8 50.38752368 -ch2_gapw_pp_2-3.inp 1 1e-12 -6.51646227467145 -ch2_gapw_pp_2-3.inp 92 1e-8 17.95445524 -ch2_gpw_pp_2-3.inp 1 1e-12 -6.51682932586237 -ch2_gpw_pp_2-3.inp 92 1e-8 17.95513292 -#EOF diff --git a/tests/QS/regtest-as-1/TEST_FILES.toml b/tests/QS/regtest-as-1/TEST_FILES.toml new file mode 100644 index 0000000000..f39a805c0d --- /dev/null +++ b/tests/QS/regtest-as-1/TEST_FILES.toml @@ -0,0 +1,45 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2_gapw_2-2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12703481947359}, + {matcher="M092", tol=1e-8, ref=4.08763868}] + +"h2_gapw_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-1.12703481947359}, + {matcher="M092", tol=1e-8, ref=6.34131299}] + +"h2_gapw_2-4.inp" = [{matcher="M001", tol=1e-12, ref=-1.12703481947359}, + {matcher="M092", tol=1e-8, ref=10.57998079}] + +"h2_gapw_pp_2-2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12609343153655}, + {matcher="M092", tol=1e-8, ref=4.08440577}] + +"h2_gapw_pp_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-1.12609343153655}, + {matcher="M092", tol=1e-8, ref=6.33491633}] + +"h2_gapw_pp_2-4.inp" = [{matcher="M001", tol=1e-12, ref=-1.12609343153655}, + {matcher="M092", tol=1e-8, ref=10.58498318}] + +"h2_gpw_pp_2-2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=4.08481739}] + +"h2_gpw_pp_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=6.33543946}] + +"h2_gpw_pp_2-4.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=10.58533205}] + +"h2o_gapw_2-2.inp" = [{matcher="M001", tol=1e-12, ref=-76.011970410506123}, + {matcher="M092", tol=1e-8, ref=77.48403318}] + +"ch2_gapw_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-38.91914381184247}, + {matcher="M092", tol=1e-8, ref=50.38752368}] + +"ch2_gapw_pp_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-6.51646227467145}, + {matcher="M092", tol=1e-8, ref=17.95445524}] + +"ch2_gpw_pp_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-6.51682932586237}, + {matcher="M092", tol=1e-8, ref=17.95513292}] +#EOF diff --git a/tests/QS/regtest-as-2/TEST_FILES b/tests/QS/regtest-as-2/TEST_FILES deleted file mode 100644 index fa94c7cc49..0000000000 --- a/tests/QS/regtest-as-2/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2_gpw_nostore.inp 1 1e-12 -1.12622646044780 -h2_gpw_nostore.inp 92 1e-8 4.08481739 -h2_gpw_ht.inp 1 1e-12 -1.12622646044780 -h2_gpw_ht.inp 92 1e-8 4.08599253 -h2_gpw_ht_nostore.inp 1 1e-12 -1.12622646044780 -h2_gpw_ht_nostore.inp 92 1e-8 4.08599253 -h2_gpw_nostore_group.inp 1 1e-12 -1.12622646044780 -h2_gpw_nostore_group.inp 92 1e-8 4.08481739 -h2_gpw_ht_group.inp 1 1e-12 -1.12622646044780 -h2_gpw_ht_group.inp 92 1e-8 4.08599253 -h2_gpw_ht_nostore_group.inp 1 1e-12 -1.12622646044780 -h2_gpw_ht_nostore_group.inp 92 1e-8 4.08599253 -#EOF diff --git a/tests/QS/regtest-as-2/TEST_FILES.toml b/tests/QS/regtest-as-2/TEST_FILES.toml new file mode 100644 index 0000000000..ff9eae8f42 --- /dev/null +++ b/tests/QS/regtest-as-2/TEST_FILES.toml @@ -0,0 +1,24 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2_gpw_nostore.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=4.08481739}] + +"h2_gpw_ht.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=4.08599253}] + +"h2_gpw_ht_nostore.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=4.08599253}] + +"h2_gpw_nostore_group.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=4.08481739}] + +"h2_gpw_ht_group.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=4.08599253}] + +"h2_gpw_ht_nostore_group.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=4.08599253}] +#EOF diff --git a/tests/QS/regtest-as-3/TEST_FILES b/tests/QS/regtest-as-3/TEST_FILES deleted file mode 100644 index 4ff12adbd8..0000000000 --- a/tests/QS/regtest-as-3/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2_gpw_nostore_group2.inp 1 1e-12 -1.12622646044780 -h2_gpw_nostore_group2.inp 92 1e-8 4.08481739 -h2_gpw_ht_group2.inp 1 1e-12 -1.12622646044780 -h2_gpw_ht_group2.inp 92 1e-8 4.08599253 -h2_gpw_ht_nostore_group2.inp 1 1e-12 -1.12622646044780 -h2_gpw_ht_nostore_group2.inp 92 1e-8 4.08599253 -#EOF diff --git a/tests/QS/regtest-as-3/TEST_FILES.toml b/tests/QS/regtest-as-3/TEST_FILES.toml new file mode 100644 index 0000000000..b393a450f2 --- /dev/null +++ b/tests/QS/regtest-as-3/TEST_FILES.toml @@ -0,0 +1,13 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2_gpw_nostore_group2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=4.08481739}] +"h2_gpw_ht_group2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=4.08599253}] +"h2_gpw_ht_nostore_group2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780}, + {matcher="M092", tol=1e-8, ref=4.08599253}] +#EOF diff --git a/tests/QS/regtest-as-dft/TEST_FILES b/tests/QS/regtest-as-dft/TEST_FILES.toml similarity index 74% rename from tests/QS/regtest-as-dft/TEST_FILES rename to tests/QS/regtest-as-dft/TEST_FILES.toml index a39f2c8ce9..94b1d54828 100644 --- a/tests/QS/regtest-as-dft/TEST_FILES +++ b/tests/QS/regtest-as-dft/TEST_FILES.toml @@ -6,25 +6,25 @@ # #h2_2-2.inp 1 1e-12 -1.15195791735218 #h2_2-2.inp 92 1e-8 3.69431122 -h2_2-2.inp 92 1e-8 3.69373843 +"h2_2-2.inp" = [{matcher="M092", tol=1e-8, ref=3.69373843}] #h2_manual_1+2.inp 1 1e-12 -1.15195791735218 #h2_manual_1+2.inp 92 1e-8 3.69431122 -h2_manual_1+2.inp 92 1e-8 3.69373843 +"h2_manual_1+2.inp" = [{matcher="M092", tol=1e-8, ref=3.69373843}] #h2_manual_1+3.inp 1 1e-12 -1.15195791735218 #h2_manual_1+3.inp 92 1e-8 3.69984673 -h2_manual_1+3.inp 92 1e-8 3.69884091 +"h2_manual_1+3.inp" = [{matcher="M092", tol=1e-8, ref=3.69884091}] #h2_manual_1+4.inp 1 1e-12 -1.15195791735218 #h2_manual_1+4.inp 92 1e-8 3.86919130 -h2_manual_1+4.inp 92 1e-8 3.86984321 +"h2_manual_1+4.inp" = [{matcher="M092", tol=1e-8, ref=3.86984321}] #h2_iterative_density.inp 1 1e-12 -1.15195791735218 #h2_iterative_density.inp 92 1e-8 3.69468254 #h2_manual_1+2_1+3.inp 1 1e-12 -1.15195791735218 #h2_manual_1+2_1+3.inp 92 1e-8 8.68780361 -h2_manual_1+2_1+3.inp 92 1e-8 8.68621321 +"h2_manual_1+2_1+3.inp" = [{matcher="M092", tol=1e-8, ref=8.68621321}] #h2_manual_1+3_1+2.inp 1 1e-12 -1.15195791735218 #h2_manual_1+3_1+2.inp 92 1e-8 8.68780361 -h2_manual_1+3_1+2.inp 92 1e-8 8.68621321 +"h2_manual_1+3_1+2.inp" = [{matcher="M092", tol=1e-8, ref=8.68621321}] #h2_manual_UKS_1+2.inp 1 1e-12 -1.15195791735218 #h2_manual_UKS_1+2.inp 92 1e-8 8.52511231 -h2_manual_UKS_1+2.inp 92 1e-8 8.52386602 +"h2_manual_UKS_1+2.inp" = [{matcher="M092", tol=1e-8, ref=8.52386602}] #EOF diff --git a/tests/QS/regtest-as/TEST_FILES b/tests/QS/regtest-as/TEST_FILES deleted file mode 100644 index 1e9b257343..0000000000 --- a/tests/QS/regtest-as/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2o.inp 1 1e-12 -17.12434837130648 -be.inp 1 1e-12 -14.49107600944466 -#EOF diff --git a/tests/QS/regtest-as/TEST_FILES.toml b/tests/QS/regtest-as/TEST_FILES.toml new file mode 100644 index 0000000000..c3a62a2fc3 --- /dev/null +++ b/tests/QS/regtest-as/TEST_FILES.toml @@ -0,0 +1,9 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2o.inp" = [{matcher="M001", tol=1e-12, ref=-17.12434837130648}] +"be.inp" = [{matcher="M001", tol=1e-12, ref=-14.49107600944466}] +#EOF diff --git a/tests/QS/regtest-bs/TEST_FILES b/tests/QS/regtest-bs/TEST_FILES deleted file mode 100644 index 226463beab..0000000000 --- a/tests/QS/regtest-bs/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# tests simmetry breaking in initialization for spin polarized systems -cu2cl6_m1_std.inp 1 2e-11 -183.77482833928417 -cu2cl6_m3_std.inp 1 8e-11 -169.43148332807669 -cu2cl6_m1_clp6cud9.inp 1 5e-13 -183.98920658853234 -cu2cl6_m3_clp6cud9.inp 1 1e-12 -183.76051965979829 -o2.inp 1 6e-13 -31.67129696553070 -#EOF diff --git a/tests/QS/regtest-bs/TEST_FILES.toml b/tests/QS/regtest-bs/TEST_FILES.toml new file mode 100644 index 0000000000..a3ab3d126b --- /dev/null +++ b/tests/QS/regtest-bs/TEST_FILES.toml @@ -0,0 +1,12 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# tests simmetry breaking in initialization for spin polarized systems +"cu2cl6_m1_std.inp" = [{matcher="M001", tol=2e-11, ref=-183.77482833928417}] +"cu2cl6_m3_std.inp" = [{matcher="M001", tol=8e-11, ref=-169.43148332807669}] +"cu2cl6_m1_clp6cud9.inp" = [{matcher="M001", tol=5e-13, ref=-183.98920658853234}] +"cu2cl6_m3_clp6cud9.inp" = [{matcher="M001", tol=1e-12, ref=-183.76051965979829}] +"o2.inp" = [{matcher="M001", tol=6e-13, ref=-31.67129696553070}] +#EOF diff --git a/tests/QS/regtest-bse/TEST_FILES b/tests/QS/regtest-bse/TEST_FILES deleted file mode 100644 index 615072858d..0000000000 --- a/tests/QS/regtest-bse/TEST_FILES +++ /dev/null @@ -1,31 +0,0 @@ -TDA_H2O_PBE_G0W0.inp 109 2e-05 7.7697 -TDA_H2O_PBE_evGW0.inp 109 2e-05 8.2300 -TDA_H2O_PBE_evGW.inp 109 3e-04 8.7825 -BSE_H2O_PBE_G0W0.inp 110 2e-05 7.7251 -BSE_H2O_PBE_evGW0.inp 110 2e-05 8.1873 -BSE_H2O_PBE_evGW.inp 110 3e-04 8.7417 -TDA_H2O_PBE_G0W0.inp 113 7e-02 0.014 -TDA_H2O_PBE_evGW0.inp 113 7e-02 0.015 -TDA_H2O_PBE_evGW.inp 113 7e-02 0.016 -BSE_H2O_PBE_G0W0.inp 114 2e-05 0.014 -BSE_H2O_PBE_evGW0.inp 114 2e-05 0.015 -BSE_H2O_PBE_evGW.inp 114 2e-04 0.016 -TDA_H2O_PBE_G0W0_NTOs.inp 121 2e-03 0.01983 -BSE_H2O_PBE_G0W0_NTOs.inp 122 2e-03 0.01164 -TDA_H2O_PBE_G0W0_EXC_DESCR.inp 123 5e-04 1.8290 -BSE_H2O_PBE_G0W0_EXC_DESCR.inp 123 5e-04 1.8258 -BSE_H2O_PBE_evGW0_RPA_screening.inp 110 2e-05 17.5569 -BSE_H2O_PBE_evGW0_TDHF_screening.inp 110 2e-05 6.4895 -BSE_H2O_PBE_evGW0_custom_screening.inp 110 2e-05 14.9538 -BSE_H2O_PBE_evGW0_spectra.inp 124 2e-02 25.3518 -BSE_H2O_PBE_evGW0_spectra.inp 125 2e-02 0.7006 -#EOF -#Low convergence criteria for evGW make a higher threshold necessary for these tests -#Logic: Absolute errors (for G0W0/evGW0) should be within 1e-4, i.e. relative errors are -# in the range of 2e-5 for energies. -# For oscillator strengths, they should be within 1e-3, so relative errors -# are in the range of 7e-2 -# First 6 check excitation energies, then 6 checking oscillator strengths, two check NTOs, -# two checks for exciton descriptors in TDA and ABBA and custom screening for -# RPA, TDHF and ALPHA=0.25 is checked -# The two checks of spectra need coarse thresholds diff --git a/tests/QS/regtest-bse/TEST_FILES.toml b/tests/QS/regtest-bse/TEST_FILES.toml new file mode 100644 index 0000000000..e303207e44 --- /dev/null +++ b/tests/QS/regtest-bse/TEST_FILES.toml @@ -0,0 +1,31 @@ +"TDA_H2O_PBE_G0W0.inp" = [{matcher="M109", tol=2e-05, ref=7.7697}, + {matcher="M113", tol=7e-02, ref=0.014}] +"TDA_H2O_PBE_evGW0.inp" = [{matcher="M109", tol=2e-05, ref=8.2300}, + {matcher="M113", tol=7e-02, ref=0.015}] +"TDA_H2O_PBE_evGW.inp" = [{matcher="M109", tol=3e-04, ref=8.7825}, + {matcher="M113", tol=7e-02, ref=0.016}] +"BSE_H2O_PBE_G0W0.inp" = [{matcher="M110", tol=2e-05, ref=7.7251}, + {matcher="M114", tol=2e-05, ref=0.014}] +"BSE_H2O_PBE_evGW0.inp" = [{matcher="M110", tol=2e-05, ref=8.1873}, + {matcher="M114", tol=2e-05, ref=0.015}] +"BSE_H2O_PBE_evGW.inp" = [{matcher="M110", tol=3e-04, ref=8.7417}, + {matcher="M114", tol=2e-04, ref=0.016}] +"TDA_H2O_PBE_G0W0_NTOs.inp" = [{matcher="M121", tol=2e-03, ref=0.01983}] +"BSE_H2O_PBE_G0W0_NTOs.inp" = [{matcher="M122", tol=2e-03, ref=0.01164}] +"TDA_H2O_PBE_G0W0_EXC_DESCR.inp" = [{matcher="M123", tol=5e-04, ref=1.8290}] +"BSE_H2O_PBE_G0W0_EXC_DESCR.inp" = [{matcher="M123", tol=5e-04, ref=1.8258}] +"BSE_H2O_PBE_evGW0_RPA_screening.inp" = [{matcher="M110", tol=2e-05, ref=17.5569}] +"BSE_H2O_PBE_evGW0_TDHF_screening.inp" = [{matcher="M110", tol=2e-05, ref=6.4895}] +"BSE_H2O_PBE_evGW0_custom_screening.inp" = [{matcher="M110", tol=2e-05, ref=14.9538}] +"BSE_H2O_PBE_evGW0_spectra.inp" = [{matcher="M124", tol=2e-02, ref=25.3518}, + {matcher="M125", tol=2e-02, ref=0.7006}] +#EOF +#Low convergence criteria for evGW make a higher threshold necessary for these tests +#Logic: Absolute errors (for G0W0/evGW0) should be within 1e-4, i.e. relative errors are +# in the range of 2e-5 for energies. +# For oscillator strengths, they should be within 1e-3, so relative errors +# are in the range of 7e-2 +# First 6 check excitation energies, then 6 checking oscillator strengths, two check NTOs, +# two checks for exciton descriptors in TDA and ABBA and custom screening for +# RPA, TDHF and ALPHA=0.25 is checked +# The two checks of spectra need coarse thresholds diff --git a/tests/QS/regtest-cdft-1/TEST_FILES b/tests/QS/regtest-cdft-1/TEST_FILES deleted file mode 100644 index 197ccfa5c1..0000000000 --- a/tests/QS/regtest-cdft-1/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -water-noconstraint.inp 1 1e-13 -17.09249024668712 -# These tests give identical value of constraint -water-cdft-1.inp 71 1e-12 7.980507208154 -water-cdft-2.inp 71 1e-12 7.980507208154 -water-cdft-3.inp 71 1e-12 7.980507208154 -water-cdft-4.inp 71 1e-12 7.980507208154 -water-cdft-5.inp 71 1e-12 7.980507208154 -water-cdft-6.inp 71 1e-12 7.980507208154 -# GAPW -water-cdft-9.inp 71 1e-12 9.993315307081 -# The constraint value differs because the confinement is too tight -water-cdft-7.inp 71 1e-12 7.895327942825 -water-cdft-8.inp 71 1e-12 7.980463707323 -#EOF diff --git a/tests/QS/regtest-cdft-1/TEST_FILES.toml b/tests/QS/regtest-cdft-1/TEST_FILES.toml new file mode 100644 index 0000000000..9333b95cac --- /dev/null +++ b/tests/QS/regtest-cdft-1/TEST_FILES.toml @@ -0,0 +1,18 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"water-noconstraint.inp" = [{matcher="M001", tol=1e-13, ref=-17.09249024668712}] +# These tests give identical value of constraint +"water-cdft-1.inp" = [{matcher="M071", tol=1e-12, ref=7.980507208154}] +"water-cdft-2.inp" = [{matcher="M071", tol=1e-12, ref=7.980507208154}] +"water-cdft-3.inp" = [{matcher="M071", tol=1e-12, ref=7.980507208154}] +"water-cdft-4.inp" = [{matcher="M071", tol=1e-12, ref=7.980507208154}] +"water-cdft-5.inp" = [{matcher="M071", tol=1e-12, ref=7.980507208154}] +"water-cdft-6.inp" = [{matcher="M071", tol=1e-12, ref=7.980507208154}] +# GAPW +"water-cdft-9.inp" = [{matcher="M071", tol=1e-12, ref=9.993315307081}] +# The constraint value differs because the confinement is too tight +"water-cdft-7.inp" = [{matcher="M071", tol=1e-12, ref=7.895327942825}] +"water-cdft-8.inp" = [{matcher="M071", tol=1e-12, ref=7.980463707323}] +#EOF diff --git a/tests/QS/regtest-cdft-2/TEST_FILES b/tests/QS/regtest-cdft-2/TEST_FILES deleted file mode 100644 index 22df725b86..0000000000 --- a/tests/QS/regtest-cdft-2/TEST_FILES +++ /dev/null @@ -1,23 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -HeH-noconstraint.inp 1 2e-13 -3.01067446615060 -He+-noconstraint.inp 1 2e-13 -2.05007934458372 -H-noconstraint.inp 1 4e-13 -0.45734465780293 -# These tests use different constraint formalisms so their value differs (see outputted charges) -HeH-cdft-1.inp 71 3e-11 1.200733561958 -HeH-cdft-2.inp 71 2e-11 1.599542796623 -HeH-cdft-3.inp 71 3e-11 1.415849431280 -HeH-cdft-4.inp 71 1e-11 1.707100731284 -# Fragment based spin constraint (value is 0 because rho_alpha-rho_beta=0 in ground state) -HeH-cdft-9.inp 71 2e-11 0.000000000000 -# These tests give identical value of atomic forces (there is some numerical noise when the number of mpiranks is varied) -HeH-cdft-5.inp 72 3e-09 0.1451730892728 -HeH-cdft-6.inp 72 3e-09 0.1451730892732 -HeH-cdft-7.inp 72 3e-09 0.1451730892732 -# Two constraints: charge difference + spin constraint -HeH-cdft-8.inp 71 3e-11 1.415849431280 -# Two fragment based spin constraints -HeH-cdft-10.inp 71 2e-11 -0.000000000000 -#EOF diff --git a/tests/QS/regtest-cdft-2/TEST_FILES.toml b/tests/QS/regtest-cdft-2/TEST_FILES.toml new file mode 100644 index 0000000000..22adc01585 --- /dev/null +++ b/tests/QS/regtest-cdft-2/TEST_FILES.toml @@ -0,0 +1,23 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615060}] +"He+-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-2.05007934458372}] +"H-noconstraint.inp" = [{matcher="M001", tol=4e-13, ref=-0.45734465780293}] +# These tests use different constraint formalisms so their value differs (see outputted charges) +"HeH-cdft-1.inp" = [{matcher="M071", tol=3e-11, ref=1.200733561958}] +"HeH-cdft-2.inp" = [{matcher="M071", tol=2e-11, ref=1.599542796623}] +"HeH-cdft-3.inp" = [{matcher="M071", tol=3e-11, ref=1.415849431280}] +"HeH-cdft-4.inp" = [{matcher="M071", tol=1e-11, ref=1.707100731284}] +# Fragment based spin constraint (value is 0 because rho_alpha-rho_beta=0 in ground state) +"HeH-cdft-9.inp" = [{matcher="M071", tol=2e-11, ref=0.000000000000}] +# These tests give identical value of atomic forces (there is some numerical noise when the number of mpiranks is varied) +"HeH-cdft-5.inp" = [{matcher="M072", tol=3e-09, ref=0.1451730892728}] +"HeH-cdft-6.inp" = [{matcher="M072", tol=3e-09, ref=0.1451730892732}] +"HeH-cdft-7.inp" = [{matcher="M072", tol=3e-09, ref=0.1451730892732}] +# Two constraints: charge difference + spin constraint +"HeH-cdft-8.inp" = [{matcher="M071", tol=3e-11, ref=1.415849431280}] +# Two fragment based spin constraints +"HeH-cdft-10.inp" = [{matcher="M071", tol=2e-11, ref=-0.000000000000}] +#EOF diff --git a/tests/QS/regtest-cdft-3-1/TEST_FILES b/tests/QS/regtest-cdft-3-1/TEST_FILES.toml similarity index 50% rename from tests/QS/regtest-cdft-3-1/TEST_FILES rename to tests/QS/regtest-cdft-3-1/TEST_FILES.toml index 4ece23c12a..70a9c7090b 100644 --- a/tests/QS/regtest-cdft-3-1/TEST_FILES +++ b/tests/QS/regtest-cdft-3-1/TEST_FILES.toml @@ -3,11 +3,11 @@ # see regtest/TEST_FILES # # Same as regtest-cdft-3 -HeH-noconstraint.inp 1 2e-13 -3.01067446615063 -HeH-cdft-state-1.inp 71 2e-07 0.048406446266 +"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}] +"HeH-cdft-state-1.inp" = [{matcher="M071", tol=2e-07, ref=0.048406446266}] # Same as regtest-cdft-3 test 2, but constraint definition flipped -HeH-cdft-state-2-reversed.inp 71 3e-10 -1.819391902440 +"HeH-cdft-state-2-reversed.inp" = [{matcher="M071", tol=3e-10, ref=-1.819391902440}] # Coupling via Lowdin orthogonalization # Same as regtest-cdft-3 test 11, but with nonidentical constraint definitions -HeH-mixed-cdft-reversed-1.inp 76 9e-10 616.641603574904 +"HeH-mixed-cdft-reversed-1.inp" = [{matcher="M076", tol=9e-10, ref=616.641603574904}] #EOF diff --git a/tests/QS/regtest-cdft-3/TEST_FILES b/tests/QS/regtest-cdft-3/TEST_FILES deleted file mode 100644 index 21d1eaaddc..0000000000 --- a/tests/QS/regtest-cdft-3/TEST_FILES +++ /dev/null @@ -1,35 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -HeH-noconstraint.inp 1 2e-13 -3.01067446615063 -HeH-cdft-state-1.inp 71 5e-08 0.048406446266 -HeH-cdft-state-2.inp 71 2e-10 1.819391902439 -# These tests compute the electronic coupling and related quantities -# Coupling via rotation -HeH-mixed-cdft-1.inp 73 5e-10 509.054275709901 -HeH-mixed-cdft-2.inp 73 5e-10 509.054275709901 -# Coupling via wavefunction overlap method -HeH-mixed-cdft-3.inp 74 5e-10 544.950180211679 -# Coupling via Lowdin orthogonalization -HeH-mixed-cdft-11.inp 76 5e-10 616.641603575543 -# These tests give identical values of energies/atomic forces -HeH-mixed-cdft-4.inp 11 3e-13 -2.432588089626483 -HeH-mixed-cdft-5.inp 11 3e-13 -2.432588089626483 -# MD tests -HeH-mixed-cdft-6.inp 11 2e-11 -2.438344396867783 -HeH-mixed-cdft-7.inp 11 2e-11 -2.438344396867765 -# CDFT-CI -HeH-mixed-cdft-12.inp 77 3e-12 -2.84548287253409 -# Rerun some tests using serial mode (NGROUPS 1) -# Electronic coupling and related -HeH-mixed-cdft-8.inp 73 5e-10 509.054275709926 -# Energy/Force -HeH-mixed-cdft-9.inp 11 3e-13 -2.432588089626460 -# MD -HeH-mixed-cdft-10.inp 11 2e-12 -2.438344396867396 -# CDFT-CI -HeH-mixed-cdft-13.inp 77 3e-12 -2.84548287253402 -# Calculation with 3 CDFT states (prints out a couple of warnings because the last two are identical) -HeH-mixed-cdft-14.inp 11 3e-13 -2.432588089626441 -#EOF diff --git a/tests/QS/regtest-cdft-3/TEST_FILES.toml b/tests/QS/regtest-cdft-3/TEST_FILES.toml new file mode 100644 index 0000000000..0b815f1d41 --- /dev/null +++ b/tests/QS/regtest-cdft-3/TEST_FILES.toml @@ -0,0 +1,35 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}] +"HeH-cdft-state-1.inp" = [{matcher="M071", tol=5e-08, ref=0.048406446266}] +"HeH-cdft-state-2.inp" = [{matcher="M071", tol=2e-10, ref=1.819391902439}] +# These tests compute the electronic coupling and related quantities +# Coupling via rotation +"HeH-mixed-cdft-1.inp" = [{matcher="M073", tol=5e-10, ref=509.054275709901}] +"HeH-mixed-cdft-2.inp" = [{matcher="M073", tol=5e-10, ref=509.054275709901}] +# Coupling via wavefunction overlap method +"HeH-mixed-cdft-3.inp" = [{matcher="M074", tol=5e-10, ref=544.950180211679}] +# Coupling via Lowdin orthogonalization +"HeH-mixed-cdft-11.inp" = [{matcher="M076", tol=5e-10, ref=616.641603575543}] +# These tests give identical values of energies/atomic forces +"HeH-mixed-cdft-4.inp" = [{matcher="M011", tol=3e-13, ref=-2.432588089626483}] +"HeH-mixed-cdft-5.inp" = [{matcher="M011", tol=3e-13, ref=-2.432588089626483}] +# MD tests +"HeH-mixed-cdft-6.inp" = [{matcher="M011", tol=2e-11, ref=-2.438344396867783}] +"HeH-mixed-cdft-7.inp" = [{matcher="M011", tol=2e-11, ref=-2.438344396867765}] +# CDFT-CI +"HeH-mixed-cdft-12.inp" = [{matcher="M077", tol=3e-12, ref=-2.84548287253409}] +# Rerun some tests using serial mode (NGROUPS 1) +# Electronic coupling and related +"HeH-mixed-cdft-8.inp" = [{matcher="M073", tol=5e-10, ref=509.054275709926}] +# Energy/Force +"HeH-mixed-cdft-9.inp" = [{matcher="M011", tol=3e-13, ref=-2.432588089626460}] +# MD +"HeH-mixed-cdft-10.inp" = [{matcher="M011", tol=2e-12, ref=-2.438344396867396}] +# CDFT-CI +"HeH-mixed-cdft-13.inp" = [{matcher="M077", tol=3e-12, ref=-2.84548287253402}] +# Calculation with 3 CDFT states (prints out a couple of warnings because the last two are identical) +"HeH-mixed-cdft-14.inp" = [{matcher="M011", tol=3e-13, ref=-2.432588089626441}] +#EOF diff --git a/tests/QS/regtest-cdft-4-1/TEST_FILES b/tests/QS/regtest-cdft-4-1/TEST_FILES deleted file mode 100644 index c1188c31d3..0000000000 --- a/tests/QS/regtest-cdft-4-1/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -HeH-noconstraint.inp 1 2e-13 -3.01067446615063 -# These tests use different optimizers for the CDFT constraint -HeH-cdft-secant.inp 1 1e-09 -2.43380161368197 -# Broyden optimizers -HeH-cdft-broyden-bt1.inp 1 1e-09 -2.43247404297694 -HeH-cdft-broyden-bt2.inp 1 1e-09 -2.43226496742776 -HeH-cdft-broyden-bt1explicit.inp 1 5e-06 -2.43270552319648 -#EOF diff --git a/tests/QS/regtest-cdft-4-1/TEST_FILES.toml b/tests/QS/regtest-cdft-4-1/TEST_FILES.toml new file mode 100644 index 0000000000..530bf9bb17 --- /dev/null +++ b/tests/QS/regtest-cdft-4-1/TEST_FILES.toml @@ -0,0 +1,12 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}] +# These tests use different optimizers for the CDFT constraint +"HeH-cdft-secant.inp" = [{matcher="M001", tol=1e-09, ref=-2.43380161368197}] +# Broyden optimizers +"HeH-cdft-broyden-bt1.inp" = [{matcher="M001", tol=1e-09, ref=-2.43247404297694}] +"HeH-cdft-broyden-bt2.inp" = [{matcher="M001", tol=1e-09, ref=-2.43226496742776}] +"HeH-cdft-broyden-bt1explicit.inp" = [{matcher="M001", tol=5e-06, ref=-2.43270552319648}] +#EOF diff --git a/tests/QS/regtest-cdft-4-2/TEST_FILES b/tests/QS/regtest-cdft-4-2/TEST_FILES deleted file mode 100644 index 8c870541cb..0000000000 --- a/tests/QS/regtest-cdft-4-2/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -HeH-noconstraint.inp 1 2e-13 -3.01067446615063 -# These tests use different optimizers for the CDFT constraint -# Newton: test different finite different schemes -HeH-cdft-newton-fd1backward.inp 1 9e-04 -2.80114428543899 -HeH-cdft-newton-fd2.inp 1 9e-04 -2.71354237564800 -HeH-cdft-newton-fd1central.inp 1 3e-04 -2.76375295298293 -# Newton: use backtracking line search -HeH-cdft-newton-ls-fd2backward.inp 1 2e-03 -2.44853002459689 -# Use restart for inverse Jacobian -HeH-cdft-newton-fd1backward-restjacobian.inp 1 9e-04 -2.80098856516107 -# Continue line search as long as constraint gradient norm decreases -HeH-cdft-newton-contls-fd2backward.inp 1 2e-03 -2.43211811596821 -#EOF diff --git a/tests/QS/regtest-cdft-4-2/TEST_FILES.toml b/tests/QS/regtest-cdft-4-2/TEST_FILES.toml new file mode 100644 index 0000000000..7c20aa1c75 --- /dev/null +++ b/tests/QS/regtest-cdft-4-2/TEST_FILES.toml @@ -0,0 +1,17 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}] +# These tests use different optimizers for the CDFT constraint +# Newton: test different finite different schemes +"HeH-cdft-newton-fd1backward.inp" = [{matcher="M001", tol=9e-04, ref=-2.80114428543899}] +"HeH-cdft-newton-fd2.inp" = [{matcher="M001", tol=9e-04, ref=-2.71354237564800}] +"HeH-cdft-newton-fd1central.inp" = [{matcher="M001", tol=3e-04, ref=-2.76375295298293}] +# Newton: use backtracking line search +"HeH-cdft-newton-ls-fd2backward.inp" = [{matcher="M001", tol=2e-03, ref=-2.44853002459689}] +# Use restart for inverse Jacobian +"HeH-cdft-newton-fd1backward-restjacobian.inp" = [{matcher="M001", tol=9e-04, ref=-2.80098856516107}] +# Continue line search as long as constraint gradient norm decreases +"HeH-cdft-newton-contls-fd2backward.inp" = [{matcher="M001", tol=2e-03, ref=-2.43211811596821}] +#EOF diff --git a/tests/QS/regtest-cdft-4-3/TEST_FILES b/tests/QS/regtest-cdft-4-3/TEST_FILES deleted file mode 100644 index 3aa3b2af88..0000000000 --- a/tests/QS/regtest-cdft-4-3/TEST_FILES +++ /dev/null @@ -1,15 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -HeH-noconstraint.inp 1 2e-13 -3.01067446615063 -# These tests use different optimizers for the CDFT constraint -# Newton: test different finite different schemes -HeH-cdft-newton-fd1.inp 11 3e-07 -2.432124875819301 -# MD test cases -HeH-cdft-md-newton-1-1.inp 11 2e-08 -2.438122042044888 -HeH-cdft-md-broyden-5-1.inp 11 1e-09 -2.438121661487591 -HeH-cdft-md-broyden-5-5.inp 11 1e-09 -2.438121661487591 -# Mixed CDFT: serial mode MD -HeH-mixed-cdft-md-newton-1-1.inp 11 2e-09 -2.435138966299025 -#EOF diff --git a/tests/QS/regtest-cdft-4-3/TEST_FILES.toml b/tests/QS/regtest-cdft-4-3/TEST_FILES.toml new file mode 100644 index 0000000000..6439e25653 --- /dev/null +++ b/tests/QS/regtest-cdft-4-3/TEST_FILES.toml @@ -0,0 +1,15 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}] +# These tests use different optimizers for the CDFT constraint +# Newton: test different finite different schemes +"HeH-cdft-newton-fd1.inp" = [{matcher="M011", tol=3e-07, ref=-2.432124875819301}] +# MD test cases +"HeH-cdft-md-newton-1-1.inp" = [{matcher="M011", tol=2e-08, ref=-2.438122042044888}] +"HeH-cdft-md-broyden-5-1.inp" = [{matcher="M011", tol=1e-09, ref=-2.438121661487591}] +"HeH-cdft-md-broyden-5-5.inp" = [{matcher="M011", tol=1e-09, ref=-2.438121661487591}] +# Mixed CDFT: serial mode MD +"HeH-mixed-cdft-md-newton-1-1.inp" = [{matcher="M011", tol=2e-09, ref=-2.435138966299025}] +#EOF diff --git a/tests/QS/regtest-cdft-5/TEST_FILES b/tests/QS/regtest-cdft-5/TEST_FILES deleted file mode 100644 index 8a8de0788a..0000000000 --- a/tests/QS/regtest-cdft-5/TEST_FILES +++ /dev/null @@ -1,15 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -He2H-noconstraint.inp 1 2e-13 -5.88335521102478 -He2H-cdft-state-1a.inp 71 2e-9 1.594524947172 -He2H-cdft-state-1b.inp 71 3e-9 0.515235783150 -He2H-cdft-state-2a.inp 71 2e-9 1.994632273937 -He2H-cdft-state-2b.inp 71 2e-9 1.852668458861 -# CDFT-CI using a block diagonalized mixed CDFT Hamiltonian -He2H-mixed-cdft-1.inp 77 5e-8 -6.84813719910651 -He2H-mixed-cdft-2.inp 77 2e-7 -7.90368522838573 -He2H-mixed-cdft-3.inp 77 5e-8 -5.78009324749503 -He2H-mixed-cdft-4.inp 77 5e-8 -6.73674737139200 -#EOF diff --git a/tests/QS/regtest-cdft-5/TEST_FILES.toml b/tests/QS/regtest-cdft-5/TEST_FILES.toml new file mode 100644 index 0000000000..73ca787268 --- /dev/null +++ b/tests/QS/regtest-cdft-5/TEST_FILES.toml @@ -0,0 +1,15 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"He2H-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-5.88335521102478}] +"He2H-cdft-state-1a.inp" = [{matcher="M071", tol=2e-9, ref=1.594524947172}] +"He2H-cdft-state-1b.inp" = [{matcher="M071", tol=3e-9, ref=0.515235783150}] +"He2H-cdft-state-2a.inp" = [{matcher="M071", tol=2e-9, ref=1.994632273937}] +"He2H-cdft-state-2b.inp" = [{matcher="M071", tol=2e-9, ref=1.852668458861}] +# CDFT-CI using a block diagonalized mixed CDFT Hamiltonian +"He2H-mixed-cdft-1.inp" = [{matcher="M077", tol=5e-8, ref=-6.84813719910651}] +"He2H-mixed-cdft-2.inp" = [{matcher="M077", tol=2e-7, ref=-7.90368522838573}] +"He2H-mixed-cdft-3.inp" = [{matcher="M077", tol=5e-8, ref=-5.78009324749503}] +"He2H-mixed-cdft-4.inp" = [{matcher="M077", tol=5e-8, ref=-6.73674737139200}] +#EOF diff --git a/tests/QS/regtest-cdft-diag/TEST_FILES b/tests/QS/regtest-cdft-diag/TEST_FILES deleted file mode 100644 index df847ca8e2..0000000000 --- a/tests/QS/regtest-cdft-diag/TEST_FILES +++ /dev/null @@ -1,26 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -He2-energy-diag.inp 11 2e-13 -4.892580810846837 -He2-cdft-diag-1.inp 11 2e-13 -4.526329437291760 -He2-cdft-diag-2.inp 11 2e-13 -4.526329530761175 -# Mixed CDFT: change parameters related to how fractionally occupied MOs are treated -He2-mixed-cdft-diag-1.inp 73 1e-11 444.493157682007 -He2-mixed-cdft-diag-2.inp 73 3e-9 0.120864933677 -He2-mixed-cdft-diag-3.inp 73 1e-11 444.493471275986 -He2-mixed-cdft-diag-5.inp 73 1e-11 444.493471275987 -He2-mixed-cdft-diag-6.inp 73 1e-11 34.273313989932 -He2-mixed-cdft-diag-7.inp 73 1e-11 535.869873289158 -# Constrain alpha and beta spin densities separately -He2-cdft-alphabeta-diag-1.inp 11 1e-9 -3.044689112623726 -He2-cdft-alphabeta-diag-2.inp 11 1e-9 -3.044689417773989 -He2-mixed-cdft-alphabeta-diag-1.inp 76 1e-7 5.100790096990 -# MD with two constraints testing various Jacobian reusing schemes -He2-cdft-alphabeta-diag-md-1.inp 11 6e-10 -4.092821224519497 -He2-cdft-alphabeta-diag-md-2.inp 11 6e-10 -4.332289335492456 -He2-cdft-alphabeta-diag-md-3.inp 11 6e-10 -3.818257075434818 -He2-cdft-alphabeta-diag-md-4.inp 11 6e-10 -4.044764550174948 -# Use different Jacobian step sizes for constraints 1 and 2 -He2-cdft-alphabeta-diag-3.inp 11 6e-10 -4.416814537401490 -#EOF diff --git a/tests/QS/regtest-cdft-diag/TEST_FILES.toml b/tests/QS/regtest-cdft-diag/TEST_FILES.toml new file mode 100644 index 0000000000..7d38ca9efc --- /dev/null +++ b/tests/QS/regtest-cdft-diag/TEST_FILES.toml @@ -0,0 +1,26 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"He2-energy-diag.inp" = [{matcher="M011", tol=2e-13, ref=-4.892580810846837}] +"He2-cdft-diag-1.inp" = [{matcher="M011", tol=2e-13, ref=-4.526329437291760}] +"He2-cdft-diag-2.inp" = [{matcher="M011", tol=2e-13, ref=-4.526329530761175}] +# Mixed CDFT: change parameters related to how fractionally occupied MOs are treated +"He2-mixed-cdft-diag-1.inp" = [{matcher="M073", tol=1e-11, ref=444.493157682007}] +"He2-mixed-cdft-diag-2.inp" = [{matcher="M073", tol=3e-9, ref=0.120864933677}] +"He2-mixed-cdft-diag-3.inp" = [{matcher="M073", tol=1e-11, ref=444.493471275986}] +"He2-mixed-cdft-diag-5.inp" = [{matcher="M073", tol=1e-11, ref=444.493471275987}] +"He2-mixed-cdft-diag-6.inp" = [{matcher="M073", tol=1e-11, ref=34.273313989932}] +"He2-mixed-cdft-diag-7.inp" = [{matcher="M073", tol=1e-11, ref=535.869873289158}] +# Constrain alpha and beta spin densities separately +"He2-cdft-alphabeta-diag-1.inp" = [{matcher="M011", tol=1e-9, ref=-3.044689112623726}] +"He2-cdft-alphabeta-diag-2.inp" = [{matcher="M011", tol=1e-9, ref=-3.044689417773989}] +"He2-mixed-cdft-alphabeta-diag-1.inp" = [{matcher="M076", tol=1e-7, ref=5.100790096990}] +# MD with two constraints testing various Jacobian reusing schemes +"He2-cdft-alphabeta-diag-md-1.inp" = [{matcher="M011", tol=6e-10, ref=-4.092821224519497}] +"He2-cdft-alphabeta-diag-md-2.inp" = [{matcher="M011", tol=6e-10, ref=-4.332289335492456}] +"He2-cdft-alphabeta-diag-md-3.inp" = [{matcher="M011", tol=6e-10, ref=-3.818257075434818}] +"He2-cdft-alphabeta-diag-md-4.inp" = [{matcher="M011", tol=6e-10, ref=-4.044764550174948}] +# Use different Jacobian step sizes for constraints 1 and 2 +"He2-cdft-alphabeta-diag-3.inp" = [{matcher="M011", tol=6e-10, ref=-4.416814537401490}] +#EOF diff --git a/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES b/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES deleted file mode 100644 index 531ba506cc..0000000000 --- a/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -HeH-noconstraint.inp 1 2e-13 -3.01067446615063 -HeH-cdft-state-1.inp 71 1e-7 0.161058337228 -HeH-cdft-state-2.inp 71 1e-7 1.849710970513 -# These tests compute the electronic coupling and related quantities -# Coupling via rotation -HeH-mixed-cdft-1.inp 73 1e-7 204.357138287654 -# Coupling via Lowdin orthogonalization -HeH-mixed-cdft-2.inp 76 1e-7 154.149819062673 -# CDFT-CI -HeH-mixed-cdft-3.inp 77 1e-7 -2.80477609770094 -# Rerun some tests using parallel mode (NGROUPS 2) -# Electronic coupling and related -HeH-mixed-cdft-8.inp 73 1e-7 204.357138287651 \ No newline at end of file diff --git a/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES.toml b/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES.toml new file mode 100644 index 0000000000..828d3005ba --- /dev/null +++ b/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES.toml @@ -0,0 +1,17 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}] +"HeH-cdft-state-1.inp" = [{matcher="M071", tol=1e-7, ref=0.161058337228}] +"HeH-cdft-state-2.inp" = [{matcher="M071", tol=1e-7, ref=1.849710970513}] +# These tests compute the electronic coupling and related quantities +# Coupling via rotation +"HeH-mixed-cdft-1.inp" = [{matcher="M073", tol=1e-7, ref=204.357138287654}] +# Coupling via Lowdin orthogonalization +"HeH-mixed-cdft-2.inp" = [{matcher="M076", tol=1e-7, ref=154.149819062673}] +# CDFT-CI +"HeH-mixed-cdft-3.inp" = [{matcher="M077", tol=1e-7, ref=-2.80477609770094}] +# Rerun some tests using parallel mode (NGROUPS 2) +# Electronic coupling and related +"HeH-mixed-cdft-8.inp" = [{matcher="M073", tol=1e-7, ref=204.357138287651}] \ No newline at end of file diff --git a/tests/QS/regtest-cdft-hirshfeld-3/TEST_FILES b/tests/QS/regtest-cdft-hirshfeld-3/TEST_FILES deleted file mode 100644 index 87d1edcd80..0000000000 --- a/tests/QS/regtest-cdft-hirshfeld-3/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -HeH-noconstraint.inp 72 1e-7 0.1450972684448 -HeH-cdft-1.inp 72 1e-7 0.1552195046628 -#EOF diff --git a/tests/QS/regtest-cdft-hirshfeld-3/TEST_FILES.toml b/tests/QS/regtest-cdft-hirshfeld-3/TEST_FILES.toml new file mode 100644 index 0000000000..0fcb50c2c9 --- /dev/null +++ b/tests/QS/regtest-cdft-hirshfeld-3/TEST_FILES.toml @@ -0,0 +1,7 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"HeH-noconstraint.inp" = [{matcher="M072", tol=1e-7, ref=0.1450972684448}] +"HeH-cdft-1.inp" = [{matcher="M072", tol=1e-7, ref=0.1552195046628}] +#EOF diff --git a/tests/QS/regtest-cdft-hirshfeld/TEST_FILES b/tests/QS/regtest-cdft-hirshfeld/TEST_FILES deleted file mode 100644 index e599d9ea53..0000000000 --- a/tests/QS/regtest-cdft-hirshfeld/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -HeH-noconstraint.inp 1 2e-13 -3.01067446615060 -He+-noconstraint.inp 1 2e-13 -2.05007934458372 -H-noconstraint.inp 1 4e-13 -0.45734465780293 -# These tests use different constraint formalisms so their value differs (see outputted charges) -HeH-cdft-1.inp 71 1e-7 1.135281643193 -HeH-cdft-2.inp 71 1e-7 1.681172869379 -HeH-cdft-3.inp 71 1e-7 1.197176189824 -HeH-cdft-4.inp 71 1e-7 1.567706385507 \ No newline at end of file diff --git a/tests/QS/regtest-cdft-hirshfeld/TEST_FILES.toml b/tests/QS/regtest-cdft-hirshfeld/TEST_FILES.toml new file mode 100644 index 0000000000..d135af2e61 --- /dev/null +++ b/tests/QS/regtest-cdft-hirshfeld/TEST_FILES.toml @@ -0,0 +1,12 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615060}] +"He+-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-2.05007934458372}] +"H-noconstraint.inp" = [{matcher="M001", tol=4e-13, ref=-0.45734465780293}] +# These tests use different constraint formalisms so their value differs (see outputted charges) +"HeH-cdft-1.inp" = [{matcher="M071", tol=1e-7, ref=1.135281643193}] +"HeH-cdft-2.inp" = [{matcher="M071", tol=1e-7, ref=1.681172869379}] +"HeH-cdft-3.inp" = [{matcher="M071", tol=1e-7, ref=1.197176189824}] +"HeH-cdft-4.inp" = [{matcher="M071", tol=1e-7, ref=1.567706385507}] \ No newline at end of file diff --git a/tests/QS/regtest-chi-1/TEST_FILES b/tests/QS/regtest-chi-1/TEST_FILES deleted file mode 100644 index 7b5559e775..0000000000 --- a/tests/QS/regtest-chi-1/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -H2O-chi-gpw-1.inp 16 1e-03 0.212696E+03 -H2O-chi-gpw-2.inp 16 1e-03 0.212696E+03 -O2-uks-chi-gpw-1.inp 16 5e-04 102.375 -O2-uks-chi-gpw-2.inp 16 5e-04 102.375 -#EOF diff --git a/tests/QS/regtest-chi-1/TEST_FILES.toml b/tests/QS/regtest-chi-1/TEST_FILES.toml new file mode 100644 index 0000000000..e82d8d8bd8 --- /dev/null +++ b/tests/QS/regtest-chi-1/TEST_FILES.toml @@ -0,0 +1,10 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O-chi-gpw-1.inp" = [{matcher="M016", tol=1e-03, ref=0.212696E+03}] +"H2O-chi-gpw-2.inp" = [{matcher="M016", tol=1e-03, ref=0.212696E+03}] +"O2-uks-chi-gpw-1.inp" = [{matcher="M016", tol=5e-04, ref=102.375}] +"O2-uks-chi-gpw-2.inp" = [{matcher="M016", tol=5e-04, ref=102.375}] +#EOF diff --git a/tests/QS/regtest-corr_dipm/TEST_FILES b/tests/QS/regtest-corr_dipm/TEST_FILES.toml similarity index 54% rename from tests/QS/regtest-corr_dipm/TEST_FILES rename to tests/QS/regtest-corr_dipm/TEST_FILES.toml index f4185fbaed..dc6329402d 100644 --- a/tests/QS/regtest-corr_dipm/TEST_FILES +++ b/tests/QS/regtest-corr_dipm/TEST_FILES.toml @@ -2,6 +2,6 @@ # the second field tells which option from cp2k/tests/TEST_TYPES must be grepped to verify the results # 3rd field ---> tolerance # 4th field ---> reference result -run-corr_dipm-RKS.inp 89 1e-04 0.0002025426 -run-corr_dipm-UKS.inp 89 1e-04 0.0002023505 +"run-corr_dipm-RKS.inp" = [{matcher="M089", tol=1e-04, ref=0.0002025426}] +"run-corr_dipm-UKS.inp" = [{matcher="M089", tol=1e-04, ref=0.0002023505}] #EOF diff --git a/tests/QS/regtest-cusolver/TEST_FILES b/tests/QS/regtest-cusolver/TEST_FILES deleted file mode 100644 index f94f357753..0000000000 --- a/tests/QS/regtest-cusolver/TEST_FILES +++ /dev/null @@ -1,2 +0,0 @@ -H2O-6.inp 1 2e-14 -17.14603641519601 -#EOF diff --git a/tests/QS/regtest-cusolver/TEST_FILES.toml b/tests/QS/regtest-cusolver/TEST_FILES.toml new file mode 100644 index 0000000000..e49a2745ea --- /dev/null +++ b/tests/QS/regtest-cusolver/TEST_FILES.toml @@ -0,0 +1,2 @@ +"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +#EOF diff --git a/tests/QS/regtest-dcdft-force/TEST_FILES b/tests/QS/regtest-dcdft-force/TEST_FILES deleted file mode 100644 index b26d2d7e44..0000000000 --- a/tests/QS/regtest-dcdft-force/TEST_FILES +++ /dev/null @@ -1,43 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# Density-corrected DFT Force tests -# LDA - LDA -N2_t01.inp 11 1e-11 -19.811978822953012 -# LDA - PBE -N2_t02.inp 11 2e-11 -19.918999952069047 -# PBE - LDA -N2_t03.inp 11 1e-11 -19.810879217896087 -# PBE - PBE -N2_t04.inp 11 1e-12 -19.919507647923325 -# LDA - TPSS MO solver -N2_t05.inp 11 5e-12 -19.597072615859805 -# TPSS - LDA MO solver -N2_t06.inp 11 5e-12 -19.794531050533937 -# LDA - BR89 AO solver -N2_t07.inp 11 1e-12 -19.518445253058768 -# BR89 - LDA AO solver -N2_t08.inp 11 5e-12 -19.794774602971181 -# HFX - PBE -N2_t09.inp 11 1e-12 -19.910974562321606 -# HFX - PBE AO solver -N2_t10.inp 11 1e-12 -19.910894021355617 -# PBE0 - LDA -N2_t11.inp 11 1e-12 -19.807038516362912 -# PBE0 - LDA AO solver -N2_t12.inp 11 1e-12 -19.807038021121674 -# HFX-ADMM-NONE - PBE -N2_t13.inp 11 1e-12 -19.890454343902313 -# HFX-ADMM-NONE - PBE AO solver -N2_t14.inp 11 1e-12 -19.890468803153006 -# HFX-ADMM-DEFAULT - PBE -N2_t15.inp 11 1e-12 -19.894462652578405 -# HFX-ADMM-DEFAULT - PBE AO solver -N2_t16.inp 11 1e-12 -19.894473054900882 -# LDA - PBE | ADDED_MOS MO solver -N2_t17.inp 11 2e-11 -19.917073388683157 -# LDA - PBE | ADDED_MOS AO solver -N2_t18.inp 11 2e-11 -19.917073435881086 -# -dipole.inp 0 -#EOF diff --git a/tests/QS/regtest-dcdft-force/TEST_FILES.toml b/tests/QS/regtest-dcdft-force/TEST_FILES.toml new file mode 100644 index 0000000000..677ee4e07c --- /dev/null +++ b/tests/QS/regtest-dcdft-force/TEST_FILES.toml @@ -0,0 +1,43 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# Density-corrected DFT Force tests +# LDA - LDA +"N2_t01.inp" = [{matcher="M011", tol=1e-11, ref=-19.811978822953012}] +# LDA - PBE +"N2_t02.inp" = [{matcher="M011", tol=2e-11, ref=-19.918999952069047}] +# PBE - LDA +"N2_t03.inp" = [{matcher="M011", tol=1e-11, ref=-19.810879217896087}] +# PBE - PBE +"N2_t04.inp" = [{matcher="M011", tol=1e-12, ref=-19.919507647923325}] +# LDA - TPSS MO solver +"N2_t05.inp" = [{matcher="M011", tol=5e-12, ref=-19.597072615859805}] +# TPSS - LDA MO solver +"N2_t06.inp" = [{matcher="M011", tol=5e-12, ref=-19.794531050533937}] +# LDA - BR89 AO solver +"N2_t07.inp" = [{matcher="M011", tol=1e-12, ref=-19.518445253058768}] +# BR89 - LDA AO solver +"N2_t08.inp" = [{matcher="M011", tol=5e-12, ref=-19.794774602971181}] +# HFX - PBE +"N2_t09.inp" = [{matcher="M011", tol=1e-12, ref=-19.910974562321606}] +# HFX - PBE AO solver +"N2_t10.inp" = [{matcher="M011", tol=1e-12, ref=-19.910894021355617}] +# PBE0 - LDA +"N2_t11.inp" = [{matcher="M011", tol=1e-12, ref=-19.807038516362912}] +# PBE0 - LDA AO solver +"N2_t12.inp" = [{matcher="M011", tol=1e-12, ref=-19.807038021121674}] +# HFX-ADMM-NONE - PBE +"N2_t13.inp" = [{matcher="M011", tol=1e-12, ref=-19.890454343902313}] +# HFX-ADMM-NONE - PBE AO solver +"N2_t14.inp" = [{matcher="M011", tol=1e-12, ref=-19.890468803153006}] +# HFX-ADMM-DEFAULT - PBE +"N2_t15.inp" = [{matcher="M011", tol=1e-12, ref=-19.894462652578405}] +# HFX-ADMM-DEFAULT - PBE AO solver +"N2_t16.inp" = [{matcher="M011", tol=1e-12, ref=-19.894473054900882}] +# LDA - PBE | ADDED_MOS MO solver +"N2_t17.inp" = [{matcher="M011", tol=2e-11, ref=-19.917073388683157}] +# LDA - PBE | ADDED_MOS AO solver +"N2_t18.inp" = [{matcher="M011", tol=2e-11, ref=-19.917073435881086}] +# +"dipole.inp" = [] +#EOF diff --git a/tests/QS/regtest-dcdft-hfx/TEST_FILES b/tests/QS/regtest-dcdft-hfx/TEST_FILES deleted file mode 100644 index 34b3022189..0000000000 --- a/tests/QS/regtest-dcdft-hfx/TEST_FILES +++ /dev/null @@ -1,21 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# Density-corrected DFT with exact exchange contribution -# PBE0 - B3LYP - MO solver -N2_t01.inp 11 2e-11 -19.832131213645233 -# PBE0 - B3LYP - AO solver -N2_t02.inp 11 2e-11 -19.833869175515250 -# PBE0 - PBE0 (no hfx_reuse) -N2_t03.inp 11 2e-11 -19.844497503972438 -# HFX(ADMM-NONE) - PBE0 (no hfx_reuse) -N2_t04.inp 11 2e-11 -19.828806787106984 -# HFX(ADMM-PBEX) - PBE0 (no hfx_reuse) -N2_t05.inp 11 2e-11 -19.835052685265172 -# HFX(ADMM-PBEX) - PBE0(ADMM) - MO solver (no hfx_reuse) -N2_t06.inp 11 2e-11 -19.826210273097672 -# HFX(ADMM-PBEX) - PBE0(ADMM) - MO solver (hfx_reuse) -N2_t07.inp 11 2e-11 -19.829509514937030 -# HFX(ADMM-PBEX) - B3LYP(ADMM) - AO solver (hfx_reuse) -N2_t08.inp 11 2e-11 -19.829523049876734 -#EOF diff --git a/tests/QS/regtest-dcdft-hfx/TEST_FILES.toml b/tests/QS/regtest-dcdft-hfx/TEST_FILES.toml new file mode 100644 index 0000000000..a37c5caff2 --- /dev/null +++ b/tests/QS/regtest-dcdft-hfx/TEST_FILES.toml @@ -0,0 +1,21 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# Density-corrected DFT with exact exchange contribution +# PBE0 - B3LYP - MO solver +"N2_t01.inp" = [{matcher="M011", tol=2e-11, ref=-19.832131213645233}] +# PBE0 - B3LYP - AO solver +"N2_t02.inp" = [{matcher="M011", tol=2e-11, ref=-19.833869175515250}] +# PBE0 - PBE0 (no hfx_reuse) +"N2_t03.inp" = [{matcher="M011", tol=2e-11, ref=-19.844497503972438}] +# HFX(ADMM-NONE) - PBE0 (no hfx_reuse) +"N2_t04.inp" = [{matcher="M011", tol=2e-11, ref=-19.828806787106984}] +# HFX(ADMM-PBEX) - PBE0 (no hfx_reuse) +"N2_t05.inp" = [{matcher="M011", tol=2e-11, ref=-19.835052685265172}] +# HFX(ADMM-PBEX) - PBE0(ADMM) - MO solver (no hfx_reuse) +"N2_t06.inp" = [{matcher="M011", tol=2e-11, ref=-19.826210273097672}] +# HFX(ADMM-PBEX) - PBE0(ADMM) - MO solver (hfx_reuse) +"N2_t07.inp" = [{matcher="M011", tol=2e-11, ref=-19.829509514937030}] +# HFX(ADMM-PBEX) - B3LYP(ADMM) - AO solver (hfx_reuse) +"N2_t08.inp" = [{matcher="M011", tol=2e-11, ref=-19.829523049876734}] +#EOF diff --git a/tests/QS/regtest-dcdft-stress/TEST_FILES b/tests/QS/regtest-dcdft-stress/TEST_FILES deleted file mode 100644 index 505098e8e6..0000000000 --- a/tests/QS/regtest-dcdft-stress/TEST_FILES +++ /dev/null @@ -1,37 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# Density-corrected DFT Stress tensor tests -# LDA - PBE MO solver -N2_t01.inp 31 1e-05 3.27841013742E+05 -# LDA - PBE AO solver -N2_t02.inp 31 1e-05 3.27915201801E+05 -# PBE - LDA MO solver -N2_t03.inp 31 1e-05 3.27261434593E+05 -# PBE - LDA AO solver -N2_t04.inp 31 1e-05 3.27915201801E+05 -# LDA - TPSS MO solver -N2_t05.inp 31 1e-05 2.76973145058E+05 -# TPSS - LDA MO solver -N2_t06.inp 31 1e-05 -5.02530331310E+06 -# LDA - BR89 AO solver -N2_t07.inp 31 1e-05 -5.03370759578E+06 -# BR89 - LDA AO solver -N2_t08.inp 31 1e-05 -5.02524932385E+06 -# HFX - PBE MO solver -N2_t09.inp 31 1e-05 6.87212873998E+05 -# HFX - PBE AO solver -N2_t10.inp 31 1e-05 6.90331362007E+05 -# PBE0 - PADE MO solver -N2_t11.inp 31 1e-05 -4.60746548827E+06 -# PBE0 - PADE AO solver -N2_t12.inp 31 1e-05 -4.60764113421E+06 -# HFX-ADMM-NONE - PBE MO solver -N2_t13.inp 31 1e-05 -4.97853794203E+06 -# HFX-ADMM-NONE - PBE AO solver -N2_t14.inp 31 1e-05 -4.97853821220E+06 -# HFX-ADMM-DEFAULT - PBE MO solver -N2_t15.inp 31 1e-05 -4.98120398473E+06 -# HFX-ADMM-DEFAULT - PBE AO solver -N2_t16.inp 31 1e-05 -4.98120397529E+06 -#EOF diff --git a/tests/QS/regtest-dcdft-stress/TEST_FILES.toml b/tests/QS/regtest-dcdft-stress/TEST_FILES.toml new file mode 100644 index 0000000000..9901622cd8 --- /dev/null +++ b/tests/QS/regtest-dcdft-stress/TEST_FILES.toml @@ -0,0 +1,37 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# Density-corrected DFT Stress tensor tests +# LDA - PBE MO solver +"N2_t01.inp" = [{matcher="M031", tol=1e-05, ref=3.27841013742E+05}] +# LDA - PBE AO solver +"N2_t02.inp" = [{matcher="M031", tol=1e-05, ref=3.27915201801E+05}] +# PBE - LDA MO solver +"N2_t03.inp" = [{matcher="M031", tol=1e-05, ref=3.27261434593E+05}] +# PBE - LDA AO solver +"N2_t04.inp" = [{matcher="M031", tol=1e-05, ref=3.27915201801E+05}] +# LDA - TPSS MO solver +"N2_t05.inp" = [{matcher="M031", tol=1e-05, ref=2.76973145058E+05}] +# TPSS - LDA MO solver +"N2_t06.inp" = [{matcher="M031", tol=1e-05, ref=-5.02530331310E+06}] +# LDA - BR89 AO solver +"N2_t07.inp" = [{matcher="M031", tol=1e-05, ref=-5.03370759578E+06}] +# BR89 - LDA AO solver +"N2_t08.inp" = [{matcher="M031", tol=1e-05, ref=-5.02524932385E+06}] +# HFX - PBE MO solver +"N2_t09.inp" = [{matcher="M031", tol=1e-05, ref=6.87212873998E+05}] +# HFX - PBE AO solver +"N2_t10.inp" = [{matcher="M031", tol=1e-05, ref=6.90331362007E+05}] +# PBE0 - PADE MO solver +"N2_t11.inp" = [{matcher="M031", tol=1e-05, ref=-4.60746548827E+06}] +# PBE0 - PADE AO solver +"N2_t12.inp" = [{matcher="M031", tol=1e-05, ref=-4.60764113421E+06}] +# HFX-ADMM-NONE - PBE MO solver +"N2_t13.inp" = [{matcher="M031", tol=1e-05, ref=-4.97853794203E+06}] +# HFX-ADMM-NONE - PBE AO solver +"N2_t14.inp" = [{matcher="M031", tol=1e-05, ref=-4.97853821220E+06}] +# HFX-ADMM-DEFAULT - PBE MO solver +"N2_t15.inp" = [{matcher="M031", tol=1e-05, ref=-4.98120398473E+06}] +# HFX-ADMM-DEFAULT - PBE AO solver +"N2_t16.inp" = [{matcher="M031", tol=1e-05, ref=-4.98120397529E+06}] +#EOF diff --git a/tests/QS/regtest-dcdr/TEST_FILES b/tests/QS/regtest-dcdr/TEST_FILES deleted file mode 100644 index 2a4dce42b4..0000000000 --- a/tests/QS/regtest-dcdr/TEST_FILES +++ /dev/null @@ -1,15 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_apt.inp 96 1e-06 -0.879586 -h2o_apt_dyn.inp 96 1e-06 -0.776093 -h2o_apt_z-matrix.inp 96 1e-06 -0.882548 -h2o_apt_uks.inp 96 1e-06 -0.879582 -h2o_apt_uks_z-matrix.inp 96 1e-06 -0.882544 -h2o_apt_loc.inp 96 1e-06 -0.879586 -h2o_apt_pbc.inp 96 1e-06 -0.938707 -h2o_apt_pbc_loc.inp 96 1e-06 -0.938770 -h2o_aat.inp 100 1e-06 -0.857427 -#EOF diff --git a/tests/QS/regtest-dcdr/TEST_FILES.toml b/tests/QS/regtest-dcdr/TEST_FILES.toml new file mode 100644 index 0000000000..77b528ca35 --- /dev/null +++ b/tests/QS/regtest-dcdr/TEST_FILES.toml @@ -0,0 +1,15 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_apt.inp" = [{matcher="M096", tol=1e-06, ref=-0.879586}] +"h2o_apt_dyn.inp" = [{matcher="M096", tol=1e-06, ref=-0.776093}] +"h2o_apt_z-matrix.inp" = [{matcher="M096", tol=1e-06, ref=-0.882548}] +"h2o_apt_uks.inp" = [{matcher="M096", tol=1e-06, ref=-0.879582}] +"h2o_apt_uks_z-matrix.inp" = [{matcher="M096", tol=1e-06, ref=-0.882544}] +"h2o_apt_loc.inp" = [{matcher="M096", tol=1e-06, ref=-0.879586}] +"h2o_apt_pbc.inp" = [{matcher="M096", tol=1e-06, ref=-0.938707}] +"h2o_apt_pbc_loc.inp" = [{matcher="M096", tol=1e-06, ref=-0.938770}] +"h2o_aat.inp" = [{matcher="M100", tol=1e-06, ref=-0.857427}] +#EOF diff --git a/tests/QS/regtest-debug-1/TEST_FILES b/tests/QS/regtest-debug-1/TEST_FILES deleted file mode 100644 index 8739901c9a..0000000000 --- a/tests/QS/regtest-debug-1/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_dipole.inp 86 1e-05 0.908927636669E+00 -h2o_polar.inp 87 1e-05 0.166347691437E+02 -h2o_pdip.inp 86 1e-05 0.961018561809E+00 -h2o_periodic.inp 87 1e-05 0.139741440657E+02 -h2o_gga.inp 87 1e-05 0.165143521103E+02 -h2o_gapw.inp 87 1e-05 0.170608453409E+02 -h2o_gapw_xc.inp 87 1e-05 0.170656058892E+02 -#EOF diff --git a/tests/QS/regtest-debug-1/TEST_FILES.toml b/tests/QS/regtest-debug-1/TEST_FILES.toml new file mode 100644 index 0000000000..c349fb8b27 --- /dev/null +++ b/tests/QS/regtest-debug-1/TEST_FILES.toml @@ -0,0 +1,13 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_dipole.inp" = [{matcher="M086", tol=1e-05, ref=0.908927636669E+00}] +"h2o_polar.inp" = [{matcher="M087", tol=1e-05, ref=0.166347691437E+02}] +"h2o_pdip.inp" = [{matcher="M086", tol=1e-05, ref=0.961018561809E+00}] +"h2o_periodic.inp" = [{matcher="M087", tol=1e-05, ref=0.139741440657E+02}] +"h2o_gga.inp" = [{matcher="M087", tol=1e-05, ref=0.165143521103E+02}] +"h2o_gapw.inp" = [{matcher="M087", tol=1e-05, ref=0.170608453409E+02}] +"h2o_gapw_xc.inp" = [{matcher="M087", tol=1e-05, ref=0.170656058892E+02}] +#EOF diff --git a/tests/QS/regtest-debug-2/TEST_FILES b/tests/QS/regtest-debug-2/TEST_FILES deleted file mode 100644 index 1552dbeb3d..0000000000 --- a/tests/QS/regtest-debug-2/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_lri.inp 87 1e-05 0.222165614960E+02 -h2o_pade_fd.inp 87 1e-05 0.168333363169E+02 -h2o_hfx.inp 87 1e-05 0.106990197203E+02 -h2o_hfx_admm.inp 87 1e-05 0.153251090463E+02 -h2o_admm_gapw.inp 87 1e-05 0.108571964857E+02 -h2o_admm_x.inp 87 1e-05 0.108790445340E+02 -#EOF diff --git a/tests/QS/regtest-debug-2/TEST_FILES.toml b/tests/QS/regtest-debug-2/TEST_FILES.toml new file mode 100644 index 0000000000..132ecbab4e --- /dev/null +++ b/tests/QS/regtest-debug-2/TEST_FILES.toml @@ -0,0 +1,12 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_lri.inp" = [{matcher="M087", tol=1e-05, ref=0.222165614960E+02}] +"h2o_pade_fd.inp" = [{matcher="M087", tol=1e-05, ref=0.168333363169E+02}] +"h2o_hfx.inp" = [{matcher="M087", tol=1e-05, ref=0.106990197203E+02}] +"h2o_hfx_admm.inp" = [{matcher="M087", tol=1e-05, ref=0.153251090463E+02}] +"h2o_admm_gapw.inp" = [{matcher="M087", tol=1e-05, ref=0.108571964857E+02}] +"h2o_admm_x.inp" = [{matcher="M087", tol=1e-05, ref=0.108790445340E+02}] +#EOF diff --git a/tests/QS/regtest-debug-3/TEST_FILES b/tests/QS/regtest-debug-3/TEST_FILES.toml similarity index 61% rename from tests/QS/regtest-debug-3/TEST_FILES rename to tests/QS/regtest-debug-3/TEST_FILES.toml index f3862b54af..f5340fcf68 100644 --- a/tests/QS/regtest-debug-3/TEST_FILES +++ b/tests/QS/regtest-debug-3/TEST_FILES.toml @@ -3,15 +3,15 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -h2o_pbe0.inp 60 1e-05 0.411901963703 -h2o_pbe0_admm.inp 60 1e-05 0.426369189904 +"h2o_pbe0.inp" = [{matcher="M060", tol=1e-05, ref=0.411901963703}] +"h2o_pbe0_admm.inp" = [{matcher="M060", tol=1e-05, ref=0.426369189904}] # -h2o_HSE06.inp 60 1e-05 0.436263865396 -h2o_HSE06_admm.inp 60 1e-05 0.381688458912 +"h2o_HSE06.inp" = [{matcher="M060", tol=1e-05, ref=0.436263865396}] +"h2o_HSE06_admm.inp" = [{matcher="M060", tol=1e-05, ref=0.381688458912}] #h2o_B88_mixcl.inp functional B88_LR 60 1e-05 0.000000000000E+00 #h2o_B88_mixcl_admm.inp functional B88_LR 60 1e-05 0.000000000000E+00 -h2o_pbe0TC.inp 60 1e-05 0.430192264863 -h2o_pbe0TC_admm.inp 60 3e-05 0.390384448833 +"h2o_pbe0TC.inp" = [{matcher="M060", tol=1e-05, ref=0.430192264863}] +"h2o_pbe0TC_admm.inp" = [{matcher="M060", tol=3e-05, ref=0.390384448833}] #h2o_B88_mixcl_TC_admm.inp functional B88_LR 60 1e-05 0.000000000000E+00 #h2o_B88_mixcl_TC.inp functional B88_LR 60 1e-05 0.000000000000E+00 #h2o_pbe0TC_LRC.inp functional LRC diff --git a/tests/QS/regtest-debug-4/TEST_FILES b/tests/QS/regtest-debug-4/TEST_FILES deleted file mode 100644 index c4efefb33f..0000000000 --- a/tests/QS/regtest-debug-4/TEST_FILES +++ /dev/null @@ -1,20 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_dip01.inp 86 1e-09 -0.150643971028E+00 -h2o_dip02.inp 86 1e-09 0.149038318612E+00 -h2o_dip03.inp 86 1e-09 0.149038320327E+00 -h2o_dip04.inp 86 1e-09 0.127891724085E+00 -h2o_dip05.inp 86 1e-09 0.804631408379E-01 -h2o_dip06a.inp 86 1e-09 0.940675478699E-01 -h2o_dip06.inp 86 1e-09 0.113262966613E+00 -h2o_dip07.inp 86 1e-09 0.171286322343E+00 -h2o_dip08.inp 86 1e-09 0.150416154991E+00 -h2o_dip09.inp 86 1e-09 0.101081266711E+00 -h2o_dip10.inp 86 1e-09 0.150644266924E+00 -h2o_dip11.inp 86 1e-09 0.804659694314E-01 -h2o_dip11b.inp 86 1e-09 0.104678363910E+00 -h2o_dip12.inp 86 5e-09 0.379667325157E+00 -#EOF diff --git a/tests/QS/regtest-debug-4/TEST_FILES.toml b/tests/QS/regtest-debug-4/TEST_FILES.toml new file mode 100644 index 0000000000..36af54a790 --- /dev/null +++ b/tests/QS/regtest-debug-4/TEST_FILES.toml @@ -0,0 +1,20 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_dip01.inp" = [{matcher="M086", tol=1e-09, ref=-0.150643971028E+00}] +"h2o_dip02.inp" = [{matcher="M086", tol=1e-09, ref=0.149038318612E+00}] +"h2o_dip03.inp" = [{matcher="M086", tol=1e-09, ref=0.149038320327E+00}] +"h2o_dip04.inp" = [{matcher="M086", tol=1e-09, ref=0.127891724085E+00}] +"h2o_dip05.inp" = [{matcher="M086", tol=1e-09, ref=0.804631408379E-01}] +"h2o_dip06a.inp" = [{matcher="M086", tol=1e-09, ref=0.940675478699E-01}] +"h2o_dip06.inp" = [{matcher="M086", tol=1e-09, ref=0.113262966613E+00}] +"h2o_dip07.inp" = [{matcher="M086", tol=1e-09, ref=0.171286322343E+00}] +"h2o_dip08.inp" = [{matcher="M086", tol=1e-09, ref=0.150416154991E+00}] +"h2o_dip09.inp" = [{matcher="M086", tol=1e-09, ref=0.101081266711E+00}] +"h2o_dip10.inp" = [{matcher="M086", tol=1e-09, ref=0.150644266924E+00}] +"h2o_dip11.inp" = [{matcher="M086", tol=1e-09, ref=0.804659694314E-01}] +"h2o_dip11b.inp" = [{matcher="M086", tol=1e-09, ref=0.104678363910E+00}] +"h2o_dip12.inp" = [{matcher="M086", tol=5e-09, ref=0.379667325157E+00}] +#EOF diff --git a/tests/QS/regtest-debug-5/TEST_FILES b/tests/QS/regtest-debug-5/TEST_FILES deleted file mode 100644 index e88e492be4..0000000000 --- a/tests/QS/regtest-debug-5/TEST_FILES +++ /dev/null @@ -1,37 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_dip12.inp 86 1e-08 0.197550892244E+00 -h2o_dip13.inp 86 1e-08 0.149038318612E+00 -h2o_dip13b.inp 86 1e-08 0.151671831678E+00 -h2o_dip13c.inp 86 1e-08 0.168627194788E+00 -h2o_dip14.inp 86 1e-08 0.815745822946E+00 -h2o_dip15.inp 86 1e-08 0.176996979844E+00 -h2o_dip15b.inp 86 1e-08 0.153260708546E+00 -h2o_dip16.inp 86 1e-08 0.157128093302E+00 -h2o_dip16b.inp 86 1e-08 0.131279651123E+00 -h2o_dip17.inp 86 1e-08 0.105779050446E+00 -h2o_dip18.inp 86 1e-08 0.164232838981E+00 -h2o_dip19.inp 86 1e-08 0.132011222619E+00 -h2o_dip20.inp 86 1e-05 0.260620397228E+00 -h2o_dip21.inp 86 1e-08 0.176823912039E+00 -h2o_dip22.inp 86 1e-08 0.135209164224E+00 -h2o_dip23.inp 86 1e-08 0.292668779126E+00 -h2o_dip24.inp 86 1e-04 0.143426397582E+00 -h2o_dip25.inp 86 1e-08 0.149038318612E+00 -h2o_dip26.inp 86 1e-05 0.857182943913E+00 -h2o_dip27.inp 86 1e-05 0.853584233090E+00 -h2o_dip28.inp 86 1e-05 0.844810630096E+00 -#h2o_dip29.inp 86 1e-05 0.000000000000E+00 *EC - PBE0 - PADE HARRIS Basis -#h2o_dip30.inp 86 1e-05 0.000000000000E+00 *EC - PADE - PBE HARRIS Basis -#h2o_dip31.inp 86 1e-05 0.000000000000E+00 *EC - HF - PADE HARRIS Basis -h2o_dip32.inp 86 1e-05 0.748223258169E+00 -#h2o_dip33.inp 86 1e-05 0.000000000000E+00 *EC - PBE0 - PBE HARRIS Basis -#h2o_dip34.inp 86 1e-05 0.000000000000E+00 *EC - PBE0/ADMM - PBE HARRIS Basis -h2o_dip35.inp 86 1e-05 0.152224994600E+00 -h2o_dip36.inp 86 1e-05 0.152225078230E+00 -h2o_dip37.inp 86 1e-05 0.147731573255E+00 -h2o_dip38.inp 86 1e-05 -0.157891570814E+00 -#EOF diff --git a/tests/QS/regtest-debug-5/TEST_FILES.toml b/tests/QS/regtest-debug-5/TEST_FILES.toml new file mode 100644 index 0000000000..d9cf453ba0 --- /dev/null +++ b/tests/QS/regtest-debug-5/TEST_FILES.toml @@ -0,0 +1,37 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_dip12.inp" = [{matcher="M086", tol=1e-08, ref=0.197550892244E+00}] +"h2o_dip13.inp" = [{matcher="M086", tol=1e-08, ref=0.149038318612E+00}] +"h2o_dip13b.inp" = [{matcher="M086", tol=1e-08, ref=0.151671831678E+00}] +"h2o_dip13c.inp" = [{matcher="M086", tol=1e-08, ref=0.168627194788E+00}] +"h2o_dip14.inp" = [{matcher="M086", tol=1e-08, ref=0.815745822946E+00}] +"h2o_dip15.inp" = [{matcher="M086", tol=1e-08, ref=0.176996979844E+00}] +"h2o_dip15b.inp" = [{matcher="M086", tol=1e-08, ref=0.153260708546E+00}] +"h2o_dip16.inp" = [{matcher="M086", tol=1e-08, ref=0.157128093302E+00}] +"h2o_dip16b.inp" = [{matcher="M086", tol=1e-08, ref=0.131279651123E+00}] +"h2o_dip17.inp" = [{matcher="M086", tol=1e-08, ref=0.105779050446E+00}] +"h2o_dip18.inp" = [{matcher="M086", tol=1e-08, ref=0.164232838981E+00}] +"h2o_dip19.inp" = [{matcher="M086", tol=1e-08, ref=0.132011222619E+00}] +"h2o_dip20.inp" = [{matcher="M086", tol=1e-05, ref=0.260620397228E+00}] +"h2o_dip21.inp" = [{matcher="M086", tol=1e-08, ref=0.176823912039E+00}] +"h2o_dip22.inp" = [{matcher="M086", tol=1e-08, ref=0.135209164224E+00}] +"h2o_dip23.inp" = [{matcher="M086", tol=1e-08, ref=0.292668779126E+00}] +"h2o_dip24.inp" = [{matcher="M086", tol=1e-04, ref=0.143426397582E+00}] +"h2o_dip25.inp" = [{matcher="M086", tol=1e-08, ref=0.149038318612E+00}] +"h2o_dip26.inp" = [{matcher="M086", tol=1e-05, ref=0.857182943913E+00}] +"h2o_dip27.inp" = [{matcher="M086", tol=1e-05, ref=0.853584233090E+00}] +"h2o_dip28.inp" = [{matcher="M086", tol=1e-05, ref=0.844810630096E+00}] +#h2o_dip29.inp 86 1e-05 0.000000000000E+00 *EC - PBE0 - PADE HARRIS Basis +#h2o_dip30.inp 86 1e-05 0.000000000000E+00 *EC - PADE - PBE HARRIS Basis +#h2o_dip31.inp 86 1e-05 0.000000000000E+00 *EC - HF - PADE HARRIS Basis +"h2o_dip32.inp" = [{matcher="M086", tol=1e-05, ref=0.748223258169E+00}] +#h2o_dip33.inp 86 1e-05 0.000000000000E+00 *EC - PBE0 - PBE HARRIS Basis +#h2o_dip34.inp 86 1e-05 0.000000000000E+00 *EC - PBE0/ADMM - PBE HARRIS Basis +"h2o_dip35.inp" = [{matcher="M086", tol=1e-05, ref=0.152224994600E+00}] +"h2o_dip36.inp" = [{matcher="M086", tol=1e-05, ref=0.152225078230E+00}] +"h2o_dip37.inp" = [{matcher="M086", tol=1e-05, ref=0.147731573255E+00}] +"h2o_dip38.inp" = [{matcher="M086", tol=1e-05, ref=-0.157891570814E+00}] +#EOF diff --git a/tests/QS/regtest-debug-6/TEST_FILES b/tests/QS/regtest-debug-6/TEST_FILES deleted file mode 100644 index 0484e5ede2..0000000000 --- a/tests/QS/regtest-debug-6/TEST_FILES +++ /dev/null @@ -1,25 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_check1.inp 86 1e-08 0.908927636671E+00 -h2o_check2.inp 82 1e-06 0.00000058 -# -h2o_dip40.inp 0 -h2o_dip41.inp 0 -h2o_dip42.inp 0 -h2o_dip43.inp 0 -ch2o_dip44.inp 0 -ch2o_dip45.inp 0 -ch2o_dip46.inp 0 -ch2o_dip47.inp 0 -h2o_xc_dip40.inp 0 -h2o_xc_dip41.inp 0 -h2o_xc_dip42.inp 0 -h2o_xc_dip43.inp 0 -ch2o_xc_dip44.inp 0 -ch2o_xc_dip45.inp 0 -ch2o_xc_dip46.inp 0 -ch2o_xc_dip47.inp 0 -#EOF diff --git a/tests/QS/regtest-debug-6/TEST_FILES.toml b/tests/QS/regtest-debug-6/TEST_FILES.toml new file mode 100644 index 0000000000..9e919bfca6 --- /dev/null +++ b/tests/QS/regtest-debug-6/TEST_FILES.toml @@ -0,0 +1,25 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_check1.inp" = [{matcher="M086", tol=1e-08, ref=0.908927636671E+00}] +"h2o_check2.inp" = [{matcher="M082", tol=1e-06, ref=0.00000058}] +# +"h2o_dip40.inp" = [] +"h2o_dip41.inp" = [] +"h2o_dip42.inp" = [] +"h2o_dip43.inp" = [] +"ch2o_dip44.inp" = [] +"ch2o_dip45.inp" = [] +"ch2o_dip46.inp" = [] +"ch2o_dip47.inp" = [] +"h2o_xc_dip40.inp" = [] +"h2o_xc_dip41.inp" = [] +"h2o_xc_dip42.inp" = [] +"h2o_xc_dip43.inp" = [] +"ch2o_xc_dip44.inp" = [] +"ch2o_xc_dip45.inp" = [] +"ch2o_xc_dip46.inp" = [] +"ch2o_xc_dip47.inp" = [] +#EOF diff --git a/tests/QS/regtest-debug-7/TEST_FILES b/tests/QS/regtest-debug-7/TEST_FILES deleted file mode 100644 index 7c89f83319..0000000000 --- a/tests/QS/regtest-debug-7/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -ch2o_gapw_t1.inp 87 1e-05 0.483221735787E+02 -ch2o_gapw_t2.inp 87 1e-05 0.523034637680E+02 -ch2o_gapw_t3.inp 87 1e-05 0.514019909196E+02 -ch2o_gapw_t4.inp 87 1e-05 0.509623579715E+02 -h2o_gapw_t5.inp 87 1e-05 0.107325591393E+02 -h2o_gapw_t6.inp 87 1e-05 0.154795414458E+02 -h2o_gapw_t7.inp 87 1e-05 0.999033988860E+01 -ch2o_gapw_xc_t1.inp 87 1e-05 0.531344520427E+02 -ch2o_gapw_xc_t2.inp 87 1e-05 0.522983512347E+02 -ch2o_gapw_xc_t3.inp 87 1e-05 0.513981803741E+02 -ch2o_gapw_xc_t4.inp 87 1e-05 0.509588648640E+02 -h2o_gapw_xc_t5.inp 87 1e-05 0.108004306906E+02 -h2o_gapw_xc_t6.inp 87 1e-05 0.993781535670E+01 -#EOF diff --git a/tests/QS/regtest-debug-7/TEST_FILES.toml b/tests/QS/regtest-debug-7/TEST_FILES.toml new file mode 100644 index 0000000000..4b7be864c6 --- /dev/null +++ b/tests/QS/regtest-debug-7/TEST_FILES.toml @@ -0,0 +1,19 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"ch2o_gapw_t1.inp" = [{matcher="M087", tol=1e-05, ref=0.483221735787E+02}] +"ch2o_gapw_t2.inp" = [{matcher="M087", tol=1e-05, ref=0.523034637680E+02}] +"ch2o_gapw_t3.inp" = [{matcher="M087", tol=1e-05, ref=0.514019909196E+02}] +"ch2o_gapw_t4.inp" = [{matcher="M087", tol=1e-05, ref=0.509623579715E+02}] +"h2o_gapw_t5.inp" = [{matcher="M087", tol=1e-05, ref=0.107325591393E+02}] +"h2o_gapw_t6.inp" = [{matcher="M087", tol=1e-05, ref=0.154795414458E+02}] +"h2o_gapw_t7.inp" = [{matcher="M087", tol=1e-05, ref=0.999033988860E+01}] +"ch2o_gapw_xc_t1.inp" = [{matcher="M087", tol=1e-05, ref=0.531344520427E+02}] +"ch2o_gapw_xc_t2.inp" = [{matcher="M087", tol=1e-05, ref=0.522983512347E+02}] +"ch2o_gapw_xc_t3.inp" = [{matcher="M087", tol=1e-05, ref=0.513981803741E+02}] +"ch2o_gapw_xc_t4.inp" = [{matcher="M087", tol=1e-05, ref=0.509588648640E+02}] +"h2o_gapw_xc_t5.inp" = [{matcher="M087", tol=1e-05, ref=0.108004306906E+02}] +"h2o_gapw_xc_t6.inp" = [{matcher="M087", tol=1e-05, ref=0.993781535670E+01}] +#EOF diff --git a/tests/QS/regtest-dft-filtermat/TEST_FILES b/tests/QS/regtest-dft-filtermat/TEST_FILES deleted file mode 100644 index 216647dc23..0000000000 --- a/tests/QS/regtest-dft-filtermat/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -Si_bulk8.inp 11 1e-10 -31.297821641276180 -Si_bulk8-2.inp 11 1e-10 -31.297821641276180 -Si_bulk8-3.inp 11 1e-10 -31.297821641276180 -Si_bulk8-4.inp 11 1e-10 -31.297821641276180 -Si_bulk8-5.inp 11 3e-10 -31.297821641276180 -#EOF diff --git a/tests/QS/regtest-dft-filtermat/TEST_FILES.toml b/tests/QS/regtest-dft-filtermat/TEST_FILES.toml new file mode 100644 index 0000000000..4708b84a16 --- /dev/null +++ b/tests/QS/regtest-dft-filtermat/TEST_FILES.toml @@ -0,0 +1,6 @@ +"Si_bulk8.inp" = [{matcher="M011", tol=1e-10, ref=-31.297821641276180}] +"Si_bulk8-2.inp" = [{matcher="M011", tol=1e-10, ref=-31.297821641276180}] +"Si_bulk8-3.inp" = [{matcher="M011", tol=1e-10, ref=-31.297821641276180}] +"Si_bulk8-4.inp" = [{matcher="M011", tol=1e-10, ref=-31.297821641276180}] +"Si_bulk8-5.inp" = [{matcher="M011", tol=3e-10, ref=-31.297821641276180}] +#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES deleted file mode 100644 index 5fb923f227..0000000000 --- a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -ch4-ch4-gpw-vdw.inp 11 2e-13 -16.132333052111456 -# -dftd2_t1.inp 33 1.0E-14 -0.00291071418172 -dftd2_t2.inp 33 1.0E-14 -0.00000858060151 -dftd2_t3.inp 33 1.0E-14 -0.00013165830869 -dftd2_t4.inp 33 1.0E-14 -0.02785607360072 -dftd3_t1.inp 33 1.0E-14 -0.00147685198763 -dftd3_t2.inp 33 1.0E-14 -0.00006284604445 -dftd3_t3.inp 33 1.0E-14 -0.00021588485204 -# -dftd3src1.inp 33 1.0E-14 -0.02610167828267 -dftd3src2.inp 33 1.0E-12 -0.01190472610032 -#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES.toml b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES.toml new file mode 100644 index 0000000000..4d42d7cefd --- /dev/null +++ b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES.toml @@ -0,0 +1,18 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"ch4-ch4-gpw-vdw.inp" = [{matcher="M011", tol=2e-13, ref=-16.132333052111456}] +# +"dftd2_t1.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00291071418172}] +"dftd2_t2.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00000858060151}] +"dftd2_t3.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00013165830869}] +"dftd2_t4.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.02785607360072}] +"dftd3_t1.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00147685198763}] +"dftd3_t2.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00006284604445}] +"dftd3_t3.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00021588485204}] +# +"dftd3src1.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.02610167828267}] +"dftd3src2.inp" = [{matcher="M033", tol=1.0E-12, ref=-0.01190472610032}] +#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES deleted file mode 100644 index 7565372587..0000000000 --- a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES +++ /dev/null @@ -1,24 +0,0 @@ -dftd3_t4.inp 33 1.0E-14 -0.02290735609940 -dftd3_t5.inp 33 1.0E-14 -0.00012095226817 -dftd3_t6.inp 7 1.0E-14 -84.2986351038 -dftd3_t7.inp 7 1.0E-14 -84.2986244998 -dftd3_t8.inp 33 1.0E-14 -0.00115782786021 -# -dftd3_t9.inp 33 1.0E-14 -0.00115772641844 -dftd3_t10.inp 33 1.0E-14 -0.00117296325816 -dftd3_t11.inp 7 2e-12 -84.2986400085 -dftd3_t12.inp 33 1.0E-14 -0.00117296325816 -dftd3_t13.inp 33 1.0E-14 -0.00045037056834 -dftd3_t14.inp 33 1.0E-14 -0.00022349123009 -dftd3_t15.inp 33 1.0E-14 -0.00022349123009 -dftd3_t16.inp 31 1.0E-10 -2.42360772711E+02 -# -argon-vdW-DF1.inp 1 3e-13 -85.04054534692069 -argon-vdW-DF2.inp 1 2e-13 -85.20254545254821 -argon-vdW-DF-cx.inp 1 2e-13 -84.54205188165714 -argon-vdW-DF1-C09.inp 1 9e-14 -84.50117957603226 -argon-vdW-DF-optB88.inp 1 2e-13 -84.83650261177308 -argon-vdW-DF-optPBE.inp 1 2e-13 -84.83934531955803 -argon-vdW-DF2-b86r.inp 1 2e-13 -84.62927314675835 -argon-vdW-DF-cx0p.inp 1 2e-13 -42.30332492815149 -#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES.toml b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES.toml new file mode 100644 index 0000000000..61d3dbfb84 --- /dev/null +++ b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES.toml @@ -0,0 +1,24 @@ +"dftd3_t4.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.02290735609940}] +"dftd3_t5.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00012095226817}] +"dftd3_t6.inp" = [{matcher="M007", tol=1.0E-14, ref=-84.2986351038}] +"dftd3_t7.inp" = [{matcher="M007", tol=1.0E-14, ref=-84.2986244998}] +"dftd3_t8.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00115782786021}] +# +"dftd3_t9.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00115772641844}] +"dftd3_t10.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00117296325816}] +"dftd3_t11.inp" = [{matcher="M007", tol=2e-12, ref=-84.2986400085}] +"dftd3_t12.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00117296325816}] +"dftd3_t13.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00045037056834}] +"dftd3_t14.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00022349123009}] +"dftd3_t15.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00022349123009}] +"dftd3_t16.inp" = [{matcher="M031", tol=1.0E-10, ref=-2.42360772711E+02}] +# +"argon-vdW-DF1.inp" = [{matcher="M001", tol=3e-13, ref=-85.04054534692069}] +"argon-vdW-DF2.inp" = [{matcher="M001", tol=2e-13, ref=-85.20254545254821}] +"argon-vdW-DF-cx.inp" = [{matcher="M001", tol=2e-13, ref=-84.54205188165714}] +"argon-vdW-DF1-C09.inp" = [{matcher="M001", tol=9e-14, ref=-84.50117957603226}] +"argon-vdW-DF-optB88.inp" = [{matcher="M001", tol=2e-13, ref=-84.83650261177308}] +"argon-vdW-DF-optPBE.inp" = [{matcher="M001", tol=2e-13, ref=-84.83934531955803}] +"argon-vdW-DF2-b86r.inp" = [{matcher="M001", tol=2e-13, ref=-84.62927314675835}] +"argon-vdW-DF-cx0p.inp" = [{matcher="M001", tol=2e-13, ref=-42.30332492815149}] +#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES deleted file mode 100644 index adf1e86ed6..0000000000 --- a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -argon05.inp 1 4e-13 -85.02754472902744 -argon06.inp 1 4e-13 -85.18920856557463 -argon07.inp 1 5e-13 -85.02497817793046 -argon08.inp 1 4e-13 -85.02306261370136 -argon09.inp 1 4e-13 -85.02787775596470 -argon10.inp 1 3e-13 -85.02786470427115 -argon11.inp 1 3e-13 -84.67837136853488 -argon12.inp 1 1e-12 -84.67843111943694 -argon13.inp 1 1e-06 -84.81673425573452 -argon14.inp 1 1e-12 -84.69943317947252 -# beef functional -argon-beef.inp 1 4e-13 -42.46387625350550 -# BJ -dftd3bj_t1.inp 33 1.0E-14 -0.00355123783846 -dftd3bj_t2.inp 33 1.0E-14 -0.05897356220363 -dftd3bj_t3.inp 33 1.0E-14 -0.00112424003807 -dftd3bj_t4.inp 7 2.0E-12 -84.2983390350 -#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES.toml b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES.toml new file mode 100644 index 0000000000..54e5ecbcfa --- /dev/null +++ b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES.toml @@ -0,0 +1,18 @@ +"argon05.inp" = [{matcher="M001", tol=4e-13, ref=-85.02754472902744}] +"argon06.inp" = [{matcher="M001", tol=4e-13, ref=-85.18920856557463}] +"argon07.inp" = [{matcher="M001", tol=5e-13, ref=-85.02497817793046}] +"argon08.inp" = [{matcher="M001", tol=4e-13, ref=-85.02306261370136}] +"argon09.inp" = [{matcher="M001", tol=4e-13, ref=-85.02787775596470}] +"argon10.inp" = [{matcher="M001", tol=3e-13, ref=-85.02786470427115}] +"argon11.inp" = [{matcher="M001", tol=3e-13, ref=-84.67837136853488}] +"argon12.inp" = [{matcher="M001", tol=1e-12, ref=-84.67843111943694}] +"argon13.inp" = [{matcher="M001", tol=1e-06, ref=-84.81673425573452}] +"argon14.inp" = [{matcher="M001", tol=1e-12, ref=-84.69943317947252}] +# beef functional +"argon-beef.inp" = [{matcher="M001", tol=4e-13, ref=-42.46387625350550}] +# BJ +"dftd3bj_t1.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00355123783846}] +"dftd3bj_t2.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.05897356220363}] +"dftd3bj_t3.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00112424003807}] +"dftd3bj_t4.inp" = [{matcher="M007", tol=2.0E-12, ref=-84.2983390350}] +#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES deleted file mode 100644 index d33122c15f..0000000000 --- a/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -pbe_dftd4.inp 33 1.0E-14 -0.00283102230260 -pbe_dftd4_force.inp 72 8.0E-05 4.37932362E-05 -pbe_dftd4_stress.inp 31 1.0E-07 -2.03123914683E+02 -ta1.inp 0 -ta2.inp 0 -ta3.inp 0 -ta4.inp 31 1.0E-07 2.83598724318E+04 -#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES.toml b/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES.toml new file mode 100644 index 0000000000..0cd6a0e881 --- /dev/null +++ b/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES.toml @@ -0,0 +1,13 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"pbe_dftd4.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00283102230260}] +"pbe_dftd4_force.inp" = [{matcher="M072", tol=8.0E-05, ref=4.37932362E-05}] +"pbe_dftd4_stress.inp" = [{matcher="M031", tol=1.0E-07, ref=-2.03123914683E+02}] +"ta1.inp" = [] +"ta2.inp" = [] +"ta3.inp" = [] +"ta4.inp" = [{matcher="M031", tol=1.0E-07, ref=2.83598724318E+04}] +#EOF diff --git a/tests/QS/regtest-dlaf-2/TEST_FILES b/tests/QS/regtest-dlaf-2/TEST_FILES deleted file mode 100644 index 2768c24eea..0000000000 --- a/tests/QS/regtest-dlaf-2/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -# Tests from regtest-xastdp -Ne-pbc-shortrange.inp 88 1e-08 890.608044 -Ar-HF-2p-SOC-os.inp 88 1e-08 261.347679 -#EOF diff --git a/tests/QS/regtest-dlaf-2/TEST_FILES.toml b/tests/QS/regtest-dlaf-2/TEST_FILES.toml new file mode 100644 index 0000000000..bdb9cb5ccb --- /dev/null +++ b/tests/QS/regtest-dlaf-2/TEST_FILES.toml @@ -0,0 +1,4 @@ +# Tests from regtest-xastdp +"Ne-pbc-shortrange.inp" = [{matcher="M088", tol=1e-08, ref=890.608044}] +"Ar-HF-2p-SOC-os.inp" = [{matcher="M088", tol=1e-08, ref=261.347679}] +#EOF diff --git a/tests/QS/regtest-dlaf/TEST_FILES b/tests/QS/regtest-dlaf/TEST_FILES deleted file mode 100644 index 771d52fc16..0000000000 --- a/tests/QS/regtest-dlaf/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -H2O-6.inp 1 2e-14 -17.14603641519601 -# Test from regtest-kp-1 -c_2.inp 1 1.0E-14 -45.68042106170509 -#EOF diff --git a/tests/QS/regtest-dlaf/TEST_FILES.toml b/tests/QS/regtest-dlaf/TEST_FILES.toml new file mode 100644 index 0000000000..527f6955c7 --- /dev/null +++ b/tests/QS/regtest-dlaf/TEST_FILES.toml @@ -0,0 +1,4 @@ +"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +# Test from regtest-kp-1 +"c_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-45.68042106170509}] +#EOF diff --git a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES deleted file mode 100644 index 1bd29f4bd7..0000000000 --- a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -H2-big-1.inp 11 2e-13 -27.808422055041142 -H2-big-2.inp 11 2e-13 -27.808422055528268 -H2-big-3.inp 11 7e-13 -27.808586398678841 -H2-big-4.inp 11 6e-13 -27.808505168773813 -H2-big-5.inp 11 2e-13 -18.233645147453636 -H2-big-6.inp 11 2e-13 -18.233645147453636 -H2-big-7.inp 11 2e-13 -27.808422055041142 -H2-big-8.inp 11 2e-13 -27.808422055041142 -H2-big-9.inp 11 2e-12 -27.808395635731472 -H2-big-10.inp 11 3e-07 -27.86156878152865 -H2-big-11.inp 11 3e-06 -27.861528192732166 -H2-big-12.inp 11 2e-13 -27.808422055041142 -H2O-32-se-ls-2.inp 11 2e-12 -91.844809918052079 -H2-big-nimages.inp 11 2e-13 -27.808422055041149 -H2O-32-dftb-ls-2.inp 11 1e-14 -32.574187281046839 -H2O-32-dftb-ls-2-2.inp 11 1e-14 -32.566467816537354 -H2O-32-dftb-ls-3.inp 11 1e-14 -65.156508566365304 -#EOF diff --git a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES.toml b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES.toml new file mode 100644 index 0000000000..3c21366b0a --- /dev/null +++ b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES.toml @@ -0,0 +1,18 @@ +"H2-big-1.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041142}] +"H2-big-2.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055528268}] +"H2-big-3.inp" = [{matcher="M011", tol=7e-13, ref=-27.808586398678841}] +"H2-big-4.inp" = [{matcher="M011", tol=6e-13, ref=-27.808505168773813}] +"H2-big-5.inp" = [{matcher="M011", tol=2e-13, ref=-18.233645147453636}] +"H2-big-6.inp" = [{matcher="M011", tol=2e-13, ref=-18.233645147453636}] +"H2-big-7.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041142}] +"H2-big-8.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041142}] +"H2-big-9.inp" = [{matcher="M011", tol=2e-12, ref=-27.808395635731472}] +"H2-big-10.inp" = [{matcher="M011", tol=3e-07, ref=-27.86156878152865}] +"H2-big-11.inp" = [{matcher="M011", tol=3e-06, ref=-27.861528192732166}] +"H2-big-12.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041142}] +"H2O-32-se-ls-2.inp" = [{matcher="M011", tol=2e-12, ref=-91.844809918052079}] +"H2-big-nimages.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041149}] +"H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-14, ref=-32.574187281046839}] +"H2O-32-dftb-ls-2-2.inp" = [{matcher="M011", tol=1e-14, ref=-32.566467816537354}] +"H2O-32-dftb-ls-3.inp" = [{matcher="M011", tol=1e-14, ref=-65.156508566365304}] +#EOF diff --git a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES deleted file mode 100644 index f7a7b5c0e4..0000000000 --- a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -H2O-32-dftb-ls-4.inp 11 1e-14 -65.156509160977791 -ace_ala_nme_pm6_01.inp 11 2e-13 -67.527159993652958 -ace_ala_nme_pm6_02.inp 11 1e-13 -67.527159993652958 -ace_ala_nme_pm6_03.inp 11 1e-13 -67.527159993652731 -ace_ala_nme_pm6_04.inp 11 1e-13 -67.52716001935687 -ace_ala_nme_pm6_05.inp 11 1e-13 -67.52716001935687 -ace_ala_nme_pm6_06.inp 11 1e-13 -67.52716001935687 -H2O-32-dftb-trs4.inp 11 1e-14 -32.574186126112359 -H2O-32-dftb-ls-5.inp 11 1e-14 -65.156508922082025 -H2O-32-dftb-ls-6.inp 11 1e-14 -65.156509160977791 -#EOF diff --git a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES.toml b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES.toml new file mode 100644 index 0000000000..084b0a3755 --- /dev/null +++ b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES.toml @@ -0,0 +1,11 @@ +"H2O-32-dftb-ls-4.inp" = [{matcher="M011", tol=1e-14, ref=-65.156509160977791}] +"ace_ala_nme_pm6_01.inp" = [{matcher="M011", tol=2e-13, ref=-67.527159993652958}] +"ace_ala_nme_pm6_02.inp" = [{matcher="M011", tol=1e-13, ref=-67.527159993652958}] +"ace_ala_nme_pm6_03.inp" = [{matcher="M011", tol=1e-13, ref=-67.527159993652731}] +"ace_ala_nme_pm6_04.inp" = [{matcher="M011", tol=1e-13, ref=-67.52716001935687}] +"ace_ala_nme_pm6_05.inp" = [{matcher="M011", tol=1e-13, ref=-67.52716001935687}] +"ace_ala_nme_pm6_06.inp" = [{matcher="M011", tol=1e-13, ref=-67.52716001935687}] +"H2O-32-dftb-trs4.inp" = [{matcher="M011", tol=1e-14, ref=-32.574186126112359}] +"H2O-32-dftb-ls-5.inp" = [{matcher="M011", tol=1e-14, ref=-65.156508922082025}] +"H2O-32-dftb-ls-6.inp" = [{matcher="M011", tol=1e-14, ref=-65.156509160977791}] +#EOF diff --git a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES deleted file mode 100644 index a37e47e4bc..0000000000 --- a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES +++ /dev/null @@ -1,20 +0,0 @@ -H2O-32-dftb-ls-7.inp 11 1e-14 -65.156508767453730 -H2O-32-dftb-ls-8.inp 11 1e-14 -65.156509052448342 -H2O-32-dftb-trs4-dyn.inp 11 1e-14 -32.574186126112359 -H2_curvy-1.inp 11 2e-13 -27.808687287777047 -H2_curvy-2.inp 11 2e-13 -27.808687287777051 -H2_curvy-3.inp 11 2e-13 -27.808687287777047 -H2O-chebyshev-01.inp 11 1e-14 -32.574187281046839 -H2O-ewindow-01.inp 11 2e-13 -17.178459065026125 -H2O-dft-ecube.inp 11 1e-13 -51.496123149381503 -H2O-dipole.inp 39 1.0E-14 0.4862112 -H2O-restart-write.inp 11 1e-13 -51.496123149381503 -H2O-restart-read.inp 11 3e-13 -51.496123418414186 -H2O-restart-read-curvy.inp 11 2e-13 -51.496124073690879 -H2O-curvy-prop.inp 11 1e-13 -17.163926787927892 -H2O-dftb-tc2-1.inp 11 1e-10 -65.156509353902877 -H2O-dftb-tc2-2.inp 11 1e-13 -65.156509348964946 -ch4_DIIS-TRS4.inp 11 2e-14 -7.995026750654139 -cho_DIIS-TRS4.inp 11 2e-14 -22.137028020221496 -C_TRS4.inp 11 2e-04 -5.308503835702582 -#EOF diff --git a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES.toml b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES.toml new file mode 100644 index 0000000000..e108eb87e0 --- /dev/null +++ b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES.toml @@ -0,0 +1,20 @@ +"H2O-32-dftb-ls-7.inp" = [{matcher="M011", tol=1e-14, ref=-65.156508767453730}] +"H2O-32-dftb-ls-8.inp" = [{matcher="M011", tol=1e-14, ref=-65.156509052448342}] +"H2O-32-dftb-trs4-dyn.inp" = [{matcher="M011", tol=1e-14, ref=-32.574186126112359}] +"H2_curvy-1.inp" = [{matcher="M011", tol=2e-13, ref=-27.808687287777047}] +"H2_curvy-2.inp" = [{matcher="M011", tol=2e-13, ref=-27.808687287777051}] +"H2_curvy-3.inp" = [{matcher="M011", tol=2e-13, ref=-27.808687287777047}] +"H2O-chebyshev-01.inp" = [{matcher="M011", tol=1e-14, ref=-32.574187281046839}] +"H2O-ewindow-01.inp" = [{matcher="M011", tol=2e-13, ref=-17.178459065026125}] +"H2O-dft-ecube.inp" = [{matcher="M011", tol=1e-13, ref=-51.496123149381503}] +"H2O-dipole.inp" = [{matcher="M039", tol=1.0E-14, ref=0.4862112}] +"H2O-restart-write.inp" = [{matcher="M011", tol=1e-13, ref=-51.496123149381503}] +"H2O-restart-read.inp" = [{matcher="M011", tol=3e-13, ref=-51.496123418414186}] +"H2O-restart-read-curvy.inp" = [{matcher="M011", tol=2e-13, ref=-51.496124073690879}] +"H2O-curvy-prop.inp" = [{matcher="M011", tol=1e-13, ref=-17.163926787927892}] +"H2O-dftb-tc2-1.inp" = [{matcher="M011", tol=1e-10, ref=-65.156509353902877}] +"H2O-dftb-tc2-2.inp" = [{matcher="M011", tol=1e-13, ref=-65.156509348964946}] +"ch4_DIIS-TRS4.inp" = [{matcher="M011", tol=2e-14, ref=-7.995026750654139}] +"cho_DIIS-TRS4.inp" = [{matcher="M011", tol=2e-14, ref=-22.137028020221496}] +"C_TRS4.inp" = [{matcher="M011", tol=2e-04, ref=-5.308503835702582}] +#EOF diff --git a/tests/QS/regtest-dm-ls-scf-4/TEST_FILES b/tests/QS/regtest-dm-ls-scf-4/TEST_FILES deleted file mode 100644 index 5e87712c46..0000000000 --- a/tests/QS/regtest-dm-ls-scf-4/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -H2O-dft-ls-DEFAULTS.inp 11 2e-13 -17.031737705912356 -H2O-dft-ls-NEWTONSCHULZ.inp 11 2e-13 -17.031737705912356 -H2O-dft-ls-PROOT3.inp 11 2e-13 -17.031737715859993 -H2O-dft-ls-PROOT4.inp 11 2e-13 -17.031737702677930 -H2O-dft-ls-PROOT5.inp 11 2e-13 -17.031737600352223 -H2O-dft-ls-NEWTONSCHULZ3.inp 11 2e-13 -17.031737706156235 -H2O-dft-ls-NEWTONSCHULZ4.inp 11 2e-13 -17.031737706156235 -H2O-dft-ls-NEWTONSCHULZ5.inp 11 2e-13 -17.031737706156235 -H2O-dft-ls-NEWTONSCHULZ6.inp 11 2e-13 -17.031737706156161 -H2O-dft-ls-NEWTONSCHULZ7.inp 11 2e-13 -17.031737706162669 -H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp 11 2e-13 -17.031737705912356 -H2O-dft-ls-SUBMATRIX-NS.inp 11 2e-13 -17.031737705912356 -H2O-dft-ls-SUBMATRIX-NS3.inp 11 2e-13 -17.031737706156235 -H2O-dft-ls-SUBMATRIX-DIRECT.inp 11 2e-13 -17.031737706156235 -H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp 11 2e-13 -17.031737706156235 -H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp 11 2e-13 -17.031737706156235 -#EOF diff --git a/tests/QS/regtest-dm-ls-scf-4/TEST_FILES.toml b/tests/QS/regtest-dm-ls-scf-4/TEST_FILES.toml new file mode 100644 index 0000000000..744a2e5175 --- /dev/null +++ b/tests/QS/regtest-dm-ls-scf-4/TEST_FILES.toml @@ -0,0 +1,17 @@ +"H2O-dft-ls-DEFAULTS.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737705912356}] +"H2O-dft-ls-NEWTONSCHULZ.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737705912356}] +"H2O-dft-ls-PROOT3.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737715859993}] +"H2O-dft-ls-PROOT4.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737702677930}] +"H2O-dft-ls-PROOT5.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737600352223}] +"H2O-dft-ls-NEWTONSCHULZ3.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737706156235}] +"H2O-dft-ls-NEWTONSCHULZ4.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737706156235}] +"H2O-dft-ls-NEWTONSCHULZ5.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737706156235}] +"H2O-dft-ls-NEWTONSCHULZ6.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737706156161}] +"H2O-dft-ls-NEWTONSCHULZ7.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737706162669}] +"H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737705912356}] +"H2O-dft-ls-SUBMATRIX-NS.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737705912356}] +"H2O-dft-ls-SUBMATRIX-NS3.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737706156235}] +"H2O-dft-ls-SUBMATRIX-DIRECT.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737706156235}] +"H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737706156235}] +"H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp" = [{matcher="M011", tol=2e-13, ref=-17.031737706156235}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-1/TEST_FILES b/tests/QS/regtest-double-hybrid-1/TEST_FILES deleted file mode 100644 index 6ef1ee7e98..0000000000 --- a/tests/QS/regtest-double-hybrid-1/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_B2PLYP_GPW.inp 11 2e-06 -17.155342777785719 -H2O_B2PLYP.inp 11 6e-14 -76.294872753305484 -#EOF diff --git a/tests/QS/regtest-double-hybrid-1/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-1/TEST_FILES.toml new file mode 100644 index 0000000000..1d0250e4ea --- /dev/null +++ b/tests/QS/regtest-double-hybrid-1/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_B2PLYP_GPW.inp" = [{matcher="M011", tol=2e-06, ref=-17.155342777785719}] +"H2O_B2PLYP.inp" = [{matcher="M011", tol=6e-14, ref=-76.294872753305484}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-2/TEST_FILES b/tests/QS/regtest-double-hybrid-2/TEST_FILES deleted file mode 100644 index 40e3420caf..0000000000 --- a/tests/QS/regtest-double-hybrid-2/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_B2GPPLYP.inp 11 9e-14 -76.279036985508839 -H2O_DSD-BLYP.inp 11 1e-13 -76.311305833143180 -#EOF diff --git a/tests/QS/regtest-double-hybrid-2/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-2/TEST_FILES.toml new file mode 100644 index 0000000000..2e63745c98 --- /dev/null +++ b/tests/QS/regtest-double-hybrid-2/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_B2GPPLYP.inp" = [{matcher="M011", tol=9e-14, ref=-76.279036985508839}] +"H2O_DSD-BLYP.inp" = [{matcher="M011", tol=1e-13, ref=-76.311305833143180}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-3/TEST_FILES b/tests/QS/regtest-double-hybrid-3/TEST_FILES deleted file mode 100644 index 7904be1feb..0000000000 --- a/tests/QS/regtest-double-hybrid-3/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_B2PLYP_D3.inp 11 6e-14 -76.294950523320622 -CH3_B2PLYP_allelec.inp 11 3e-13 -39.834792818663516 -#EOF diff --git a/tests/QS/regtest-double-hybrid-3/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-3/TEST_FILES.toml new file mode 100644 index 0000000000..d292b37afa --- /dev/null +++ b/tests/QS/regtest-double-hybrid-3/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_B2PLYP_D3.inp" = [{matcher="M011", tol=6e-14, ref=-76.294950523320622}] +"CH3_B2PLYP_allelec.inp" = [{matcher="M011", tol=3e-13, ref=-39.834792818663516}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES b/tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES deleted file mode 100644 index 287a6f9fae..0000000000 --- a/tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_br89_mp2.inp 11 4e-09 -17.152576825233368 -CH_br89_mp2.inp 11 3e-08 -6.993666776513744 -#EOF diff --git a/tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES.toml new file mode 100644 index 0000000000..68d8102690 --- /dev/null +++ b/tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_br89_mp2.inp" = [{matcher="M011", tol=4e-09, ref=-17.152576825233368}] +"CH_br89_mp2.inp" = [{matcher="M011", tol=3e-08, ref=-6.993666776513744}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES b/tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES deleted file mode 100644 index be4b064771..0000000000 --- a/tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_tpss_mp2.inp 11 4e-09 -17.159902703207120 -CH_tpss_mp2.inp 11 4e-08 -7.008734958439089 -#EOF diff --git a/tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES.toml new file mode 100644 index 0000000000..810fc4a986 --- /dev/null +++ b/tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_tpss_mp2.inp" = [{matcher="M011", tol=4e-09, ref=-17.159902703207120}] +"CH_tpss_mp2.inp" = [{matcher="M011", tol=4e-08, ref=-7.008734958439089}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES b/tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES deleted file mode 100644 index cebcd5d3f8..0000000000 --- a/tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_tpss_mp2.inp 11 4e-09 -17.159885409843870 -CH_tpss_mp2.inp 11 7e-09 -7.570243568596605 -#EOF diff --git a/tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES.toml new file mode 100644 index 0000000000..1c52a4504c --- /dev/null +++ b/tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_tpss_mp2.inp" = [{matcher="M011", tol=4e-09, ref=-17.159885409843870}] +"CH_tpss_mp2.inp" = [{matcher="M011", tol=7e-09, ref=-7.570243568596605}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES b/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES deleted file mode 100644 index 0b792dac34..0000000000 --- a/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_pbe_mp2.inp 11 4e-09 -17.498782649633270 -CH_pbe_mp2.inp 11 4e-09 -7.566477296700439 -#EOF diff --git a/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES.toml new file mode 100644 index 0000000000..1f1d5af973 --- /dev/null +++ b/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_pbe_mp2.inp" = [{matcher="M011", tol=4e-09, ref=-17.498782649633270}] +"CH_pbe_mp2.inp" = [{matcher="M011", tol=4e-09, ref=-7.566477296700439}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-grad/TEST_FILES b/tests/QS/regtest-double-hybrid-grad/TEST_FILES deleted file mode 100644 index a48d3e4e8e..0000000000 --- a/tests/QS/regtest-double-hybrid-grad/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_pbe_mp2.inp 11 4e-09 -17.498782653670656 -CH_pbe_mp2.inp 11 4e-09 -7.494305861278315 -#EOF diff --git a/tests/QS/regtest-double-hybrid-grad/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-grad/TEST_FILES.toml new file mode 100644 index 0000000000..f27024a87d --- /dev/null +++ b/tests/QS/regtest-double-hybrid-grad/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_pbe_mp2.inp" = [{matcher="M011", tol=4e-09, ref=-17.498782653670656}] +"CH_pbe_mp2.inp" = [{matcher="M011", tol=4e-09, ref=-7.494305861278315}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-stress-laplace/TEST_FILES b/tests/QS/regtest-double-hybrid-stress-laplace/TEST_FILES deleted file mode 100644 index 551f604387..0000000000 --- a/tests/QS/regtest-double-hybrid-stress-laplace/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_br89_mp2_an.inp 31 2E-5 2.55476623536E+05 -CH3_br89_mp2_an.inp 31 3e-04 -2.03435661393E+04 -#EOF diff --git a/tests/QS/regtest-double-hybrid-stress-laplace/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-stress-laplace/TEST_FILES.toml new file mode 100644 index 0000000000..1d0c0e8feb --- /dev/null +++ b/tests/QS/regtest-double-hybrid-stress-laplace/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_br89_mp2_an.inp" = [{matcher="M031", tol=2E-5, ref=2.55476623536E+05}] +"CH3_br89_mp2_an.inp" = [{matcher="M031", tol=3e-04, ref=-2.03435661393E+04}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-stress-meta/TEST_FILES b/tests/QS/regtest-double-hybrid-stress-meta/TEST_FILES deleted file mode 100644 index 76c831b311..0000000000 --- a/tests/QS/regtest-double-hybrid-stress-meta/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_tpss_mp2_an.inp 31 2E-5 2.54869194190E+05 -CH3_tpss_mp2_an.inp 31 3e-04 -2.54808062417E+04 -#EOF diff --git a/tests/QS/regtest-double-hybrid-stress-meta/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-stress-meta/TEST_FILES.toml new file mode 100644 index 0000000000..179f1e21de --- /dev/null +++ b/tests/QS/regtest-double-hybrid-stress-meta/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_tpss_mp2_an.inp" = [{matcher="M031", tol=2E-5, ref=2.54869194190E+05}] +"CH3_tpss_mp2_an.inp" = [{matcher="M031", tol=3e-04, ref=-2.54808062417E+04}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-stress-numer-laplace/TEST_FILES b/tests/QS/regtest-double-hybrid-stress-numer-laplace/TEST_FILES deleted file mode 100644 index b5080fcb5a..0000000000 --- a/tests/QS/regtest-double-hybrid-stress-numer-laplace/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_br89_mp2_numer.inp 31 2E-5 2.55423523081E+05 -CH3_br89_mp2_numer.inp 31 3e-04 -2.03608134504E+04 -#EOF diff --git a/tests/QS/regtest-double-hybrid-stress-numer-laplace/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-stress-numer-laplace/TEST_FILES.toml new file mode 100644 index 0000000000..b679606d24 --- /dev/null +++ b/tests/QS/regtest-double-hybrid-stress-numer-laplace/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_br89_mp2_numer.inp" = [{matcher="M031", tol=2E-5, ref=2.55423523081E+05}] +"CH3_br89_mp2_numer.inp" = [{matcher="M031", tol=3e-04, ref=-2.03608134504E+04}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-stress-numer-meta/TEST_FILES b/tests/QS/regtest-double-hybrid-stress-numer-meta/TEST_FILES deleted file mode 100644 index 3e7e504e8d..0000000000 --- a/tests/QS/regtest-double-hybrid-stress-numer-meta/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_tpss_mp2_numer.inp 31 2E-5 2.54850505089E+05 -CH3_tpss_mp2_numer.inp 31 3e-04 -1.97880393918E+04 -#EOF diff --git a/tests/QS/regtest-double-hybrid-stress-numer-meta/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-stress-numer-meta/TEST_FILES.toml new file mode 100644 index 0000000000..037d2687c1 --- /dev/null +++ b/tests/QS/regtest-double-hybrid-stress-numer-meta/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_tpss_mp2_numer.inp" = [{matcher="M031", tol=2E-5, ref=2.54850505089E+05}] +"CH3_tpss_mp2_numer.inp" = [{matcher="M031", tol=3e-04, ref=-1.97880393918E+04}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-stress-numer/TEST_FILES b/tests/QS/regtest-double-hybrid-stress-numer/TEST_FILES deleted file mode 100644 index 59f38893d8..0000000000 --- a/tests/QS/regtest-double-hybrid-stress-numer/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_pbe_mp2_an.inp 31 2E-5 -5.90054852250E+03 -CH3_pbe_mp2_an.inp 31 3e-04 -2.46395259407E+04 -#EOF diff --git a/tests/QS/regtest-double-hybrid-stress-numer/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-stress-numer/TEST_FILES.toml new file mode 100644 index 0000000000..1927d978a8 --- /dev/null +++ b/tests/QS/regtest-double-hybrid-stress-numer/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_pbe_mp2_an.inp" = [{matcher="M031", tol=2E-5, ref=-5.90054852250E+03}] +"CH3_pbe_mp2_an.inp" = [{matcher="M031", tol=3e-04, ref=-2.46395259407E+04}] +#EOF diff --git a/tests/QS/regtest-double-hybrid-stress/TEST_FILES b/tests/QS/regtest-double-hybrid-stress/TEST_FILES deleted file mode 100644 index 952135b2f1..0000000000 --- a/tests/QS/regtest-double-hybrid-stress/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_pbe_mp2_an.inp 31 2E-5 -5.90056513122E+03 -CH3_pbe_mp2_an.inp 31 3e-04 -2.46394792935E+04 -#EOF diff --git a/tests/QS/regtest-double-hybrid-stress/TEST_FILES.toml b/tests/QS/regtest-double-hybrid-stress/TEST_FILES.toml new file mode 100644 index 0000000000..c37c4fefb2 --- /dev/null +++ b/tests/QS/regtest-double-hybrid-stress/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_pbe_mp2_an.inp" = [{matcher="M031", tol=2E-5, ref=-5.90056513122E+03}] +"CH3_pbe_mp2_an.inp" = [{matcher="M031", tol=3e-04, ref=-2.46394792935E+04}] +#EOF diff --git a/tests/QS/regtest-ec-force/TEST_FILES b/tests/QS/regtest-ec-force/TEST_FILES deleted file mode 100644 index 7456eed137..0000000000 --- a/tests/QS/regtest-ec-force/TEST_FILES +++ /dev/null @@ -1,39 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# Harris functional energy correction force tests -# PADE - PADE MO solver -N2_t01.inp 11 1e-12 -19.811978822934346 -# PADE - PBE -N2_t02.inp 11 5e-12 -19.920157485812176 -# PBE - PADE -N2_t03.inp 11 5e-11 -19.812276059625223 -# PBE - PBE -N2_t04.inp 11 1e-12 -19.919507649230656 -# NONE - PBE -N2_t05.inp 11 5e-11 -19.921963323828781 -# PBE0 - PADE -N2_t06.inp 11 5e-11 -19.812023408522769 -# PADE - PADE w/ Harris basis -N2_t07.inp 11 1e-11 -19.971002008270300 -# PBE - PBE w/ Harris basis -N2_t08.inp 11 5e-11 -20.085007089026508 -# PBE0 - PBE w/ Harris basis AO solver -N2_t08b.inp 11 5e-11 -20.085007124872416 -# PBE0 - PBE w/ Harris basis -N2_t09.inp 11 5e-12 -20.088188602561136 -# HFX - PBE w/ Harris basis -N2_t10.inp 11 1e-12 -20.097436478908300 -# HFX-ADMM-NONE - PBE -N2_t11.inp 11 1e-12 -19.903215481271037 -# PBE0-ADMM-NONE - PBE w/ Harris basis -N2_t12.inp 11 1e-12 -19.927659863155839 -# PBE0-ADMM-DEFAULT - PBE -N2_t13.inp 11 1e-12 -19.903137809792312 -# PBE0-ADMM-DEFAULT - PBE w/ Harris basis -N2_t14.inp 11 5e-10 -19.927232207418513 -# PADE - PBE | ADDED_MOS MO solver -N2_t15.inp 11 2e-11 -19.918432714159358 -# PADE - PBE | ADDED_MOS AO solver -N2_t16.inp 11 2e-11 -19.918432696987356 -#EOF diff --git a/tests/QS/regtest-ec-force/TEST_FILES.toml b/tests/QS/regtest-ec-force/TEST_FILES.toml new file mode 100644 index 0000000000..b7ef91f8d8 --- /dev/null +++ b/tests/QS/regtest-ec-force/TEST_FILES.toml @@ -0,0 +1,39 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# Harris functional energy correction force tests +# PADE - PADE MO solver +"N2_t01.inp" = [{matcher="M011", tol=1e-12, ref=-19.811978822934346}] +# PADE - PBE +"N2_t02.inp" = [{matcher="M011", tol=5e-12, ref=-19.920157485812176}] +# PBE - PADE +"N2_t03.inp" = [{matcher="M011", tol=5e-11, ref=-19.812276059625223}] +# PBE - PBE +"N2_t04.inp" = [{matcher="M011", tol=1e-12, ref=-19.919507649230656}] +# NONE - PBE +"N2_t05.inp" = [{matcher="M011", tol=5e-11, ref=-19.921963323828781}] +# PBE0 - PADE +"N2_t06.inp" = [{matcher="M011", tol=5e-11, ref=-19.812023408522769}] +# PADE - PADE w/ Harris basis +"N2_t07.inp" = [{matcher="M011", tol=1e-11, ref=-19.971002008270300}] +# PBE - PBE w/ Harris basis +"N2_t08.inp" = [{matcher="M011", tol=5e-11, ref=-20.085007089026508}] +# PBE0 - PBE w/ Harris basis AO solver +"N2_t08b.inp" = [{matcher="M011", tol=5e-11, ref=-20.085007124872416}] +# PBE0 - PBE w/ Harris basis +"N2_t09.inp" = [{matcher="M011", tol=5e-12, ref=-20.088188602561136}] +# HFX - PBE w/ Harris basis +"N2_t10.inp" = [{matcher="M011", tol=1e-12, ref=-20.097436478908300}] +# HFX-ADMM-NONE - PBE +"N2_t11.inp" = [{matcher="M011", tol=1e-12, ref=-19.903215481271037}] +# PBE0-ADMM-NONE - PBE w/ Harris basis +"N2_t12.inp" = [{matcher="M011", tol=1e-12, ref=-19.927659863155839}] +# PBE0-ADMM-DEFAULT - PBE +"N2_t13.inp" = [{matcher="M011", tol=1e-12, ref=-19.903137809792312}] +# PBE0-ADMM-DEFAULT - PBE w/ Harris basis +"N2_t14.inp" = [{matcher="M011", tol=5e-10, ref=-19.927232207418513}] +# PADE - PBE | ADDED_MOS MO solver +"N2_t15.inp" = [{matcher="M011", tol=2e-11, ref=-19.918432714159358}] +# PADE - PBE | ADDED_MOS AO solver +"N2_t16.inp" = [{matcher="M011", tol=2e-11, ref=-19.918432696987356}] +#EOF diff --git a/tests/QS/regtest-ec-meta/TEST_FILES b/tests/QS/regtest-ec-meta/TEST_FILES deleted file mode 100644 index 61ac50f71b..0000000000 --- a/tests/QS/regtest-ec-meta/TEST_FILES +++ /dev/null @@ -1,20 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# FORCE: PADE - TPSS MO solver -N2_pade_tpss.inp 11 1e-12 -19.529546812850718 -# FORCE: TPSS - PADE MO solver -N2_tpss_pade.inp 11 1e-12 -19.795492393131141 -# FORCE: PADE - BR89 AO solver -N2_pade_br89.inp 11 1e-12 -19.519044036224891 -# FORCE: BR89 - PADE AO solver -N2_br89_pade.inp 11 1e-12 -19.795370307536491 -# STRESS: PADE - TPSS MO solver -N2_pade_tpss_stress.inp 31 1e-05 -5.01969865527E+06 -# STRESS: TPSS - PADE MO solver -N2_tpss_pade_stress.inp 31 1e-05 -5.02652401254E+06 -# STRESS: PADE - BR89 AO solver -N2_pade_br89_stress.inp 31 1e-05 -5.03273252086E+06 -# STRESS: BR89 - PADE AO solver -N2_br89_pade_stress.inp 31 1e-05 -5.02543292201E+06 -#EOF diff --git a/tests/QS/regtest-ec-meta/TEST_FILES.toml b/tests/QS/regtest-ec-meta/TEST_FILES.toml new file mode 100644 index 0000000000..09eb839ddc --- /dev/null +++ b/tests/QS/regtest-ec-meta/TEST_FILES.toml @@ -0,0 +1,20 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# FORCE: PADE - TPSS MO solver +"N2_pade_tpss.inp" = [{matcher="M011", tol=1e-12, ref=-19.529546812850718}] +# FORCE: TPSS - PADE MO solver +"N2_tpss_pade.inp" = [{matcher="M011", tol=1e-12, ref=-19.795492393131141}] +# FORCE: PADE - BR89 AO solver +"N2_pade_br89.inp" = [{matcher="M011", tol=1e-12, ref=-19.519044036224891}] +# FORCE: BR89 - PADE AO solver +"N2_br89_pade.inp" = [{matcher="M011", tol=1e-12, ref=-19.795370307536491}] +# STRESS: PADE - TPSS MO solver +"N2_pade_tpss_stress.inp" = [{matcher="M031", tol=1e-05, ref=-5.01969865527E+06}] +# STRESS: TPSS - PADE MO solver +"N2_tpss_pade_stress.inp" = [{matcher="M031", tol=1e-05, ref=-5.02652401254E+06}] +# STRESS: PADE - BR89 AO solver +"N2_pade_br89_stress.inp" = [{matcher="M031", tol=1e-05, ref=-5.03273252086E+06}] +# STRESS: BR89 - PADE AO solver +"N2_br89_pade_stress.inp" = [{matcher="M031", tol=1e-05, ref=-5.02543292201E+06}] +#EOF diff --git a/tests/QS/regtest-ec-stress/TEST_FILES b/tests/QS/regtest-ec-stress/TEST_FILES deleted file mode 100644 index a8ab6238ce..0000000000 --- a/tests/QS/regtest-ec-stress/TEST_FILES +++ /dev/null @@ -1,35 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# Harris functional energy correction stress tensor tests -# PADE - PADE MO solver -N2_t01.inp 31 1e-05 3.26443566797E+05 -# PADE - PBE -N2_t02.inp 31 5e-05 3.26450578945E+05 -# PBE - PADE -N2_t03.inp 31 5e-05 3.25833150889E+05 -# PBE - PBE -N2_t04.inp 31 1e-05 3.27026970587E+05 -# HFX - PBE -N2_t05.inp 31 5e-05 -4.99918264201E+06 -# PBE0 - PADE -N2_t06.inp 31 5e-05 -5.02611808577E+06 -# PADE - PADE w/ Harris basis -N2_t07.inp 31 1e-05 -5.09706561950E+06 -# PBE - PBE w/ Harris basis -N2_t08.inp 31 5e-05 -4.40020265431E+06 -# PBE0 - PBE w/ Harris basis AO solver -N2_t08b.inp 31 5e-05 -5.04243430029E+06 -# PBE0 - PBE w/ Harris basis -N2_t09.inp 31 5e-05 -5.06200216422E+06 -# HFX - PBE w/ Harris basis -N2_t10.inp 31 1e-05 -4.39582090179E+06 -# HFX-ADMM-NONE - PBE -N2_t11.inp 31 1e-05 -4.99281767965E+06 -# PBE0-ADMM-NONE - PBE w/ Harris basis -N2_t12.inp 31 1e-05 -5.69368274518E+06 -# PBE0-ADMM-DEFAULT - PBE -N2_t13.inp 31 1e-05 -5.68693895220E+06 -# PBE0-ADMM-DEFAULT - PBE w/ Harris basis -N2_t14.inp 31 1e-05 -5.69208832157E+06 -#EOF diff --git a/tests/QS/regtest-ec-stress/TEST_FILES.toml b/tests/QS/regtest-ec-stress/TEST_FILES.toml new file mode 100644 index 0000000000..fe2d68c735 --- /dev/null +++ b/tests/QS/regtest-ec-stress/TEST_FILES.toml @@ -0,0 +1,35 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# Harris functional energy correction stress tensor tests +# PADE - PADE MO solver +"N2_t01.inp" = [{matcher="M031", tol=1e-05, ref=3.26443566797E+05}] +# PADE - PBE +"N2_t02.inp" = [{matcher="M031", tol=5e-05, ref=3.26450578945E+05}] +# PBE - PADE +"N2_t03.inp" = [{matcher="M031", tol=5e-05, ref=3.25833150889E+05}] +# PBE - PBE +"N2_t04.inp" = [{matcher="M031", tol=1e-05, ref=3.27026970587E+05}] +# HFX - PBE +"N2_t05.inp" = [{matcher="M031", tol=5e-05, ref=-4.99918264201E+06}] +# PBE0 - PADE +"N2_t06.inp" = [{matcher="M031", tol=5e-05, ref=-5.02611808577E+06}] +# PADE - PADE w/ Harris basis +"N2_t07.inp" = [{matcher="M031", tol=1e-05, ref=-5.09706561950E+06}] +# PBE - PBE w/ Harris basis +"N2_t08.inp" = [{matcher="M031", tol=5e-05, ref=-4.40020265431E+06}] +# PBE0 - PBE w/ Harris basis AO solver +"N2_t08b.inp" = [{matcher="M031", tol=5e-05, ref=-5.04243430029E+06}] +# PBE0 - PBE w/ Harris basis +"N2_t09.inp" = [{matcher="M031", tol=5e-05, ref=-5.06200216422E+06}] +# HFX - PBE w/ Harris basis +"N2_t10.inp" = [{matcher="M031", tol=1e-05, ref=-4.39582090179E+06}] +# HFX-ADMM-NONE - PBE +"N2_t11.inp" = [{matcher="M031", tol=1e-05, ref=-4.99281767965E+06}] +# PBE0-ADMM-NONE - PBE w/ Harris basis +"N2_t12.inp" = [{matcher="M031", tol=1e-05, ref=-5.69368274518E+06}] +# PBE0-ADMM-DEFAULT - PBE +"N2_t13.inp" = [{matcher="M031", tol=1e-05, ref=-5.68693895220E+06}] +# PBE0-ADMM-DEFAULT - PBE w/ Harris basis +"N2_t14.inp" = [{matcher="M031", tol=1e-05, ref=-5.69208832157E+06}] +#EOF diff --git a/tests/QS/regtest-ec/TEST_FILES b/tests/QS/regtest-ec/TEST_FILES deleted file mode 100644 index bd37452a68..0000000000 --- a/tests/QS/regtest-ec/TEST_FILES +++ /dev/null @@ -1,67 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# ENERGY : LS + KG embed (GGA) + Harris (Diag) -H2_H2O-xcLLP_ec.inp 11 1e-08 -18.1323810074 -# ENERGY : LS + KG embed + Harris (Diag) -H2_H2O_ec.inp 11 1e-10 -18.4641086282 -# ENERGY : LS + KG embed + Harris (Diag) primitive basis -H2_H2O_ecprim.inp 11 1e-10 -18.4071025433 -# ENERGY : LS + KG embed + Harris (Diag) MAO basis -2H2O_ecmao.inp 11 1e-10 -34.0838901711 -# ENERGY : LS + KG embed + Harris (Diag) MAO basis options -2H2O_ecmao2.inp 11 1e-08 -34.4437114917 -# ENERGY : LS + KG embed + Harris (Diag) dipole -HF_ec_dipole.inp 11 1e-08 -24.8917060368 -# ENERGY : LS + KG embed + Harris (Diag) dipole -HF_ec_voronoi.inp 11 1e-08 -24.8917060368 -# ENERGY : LS + KG embed + Harris (Diag) molecular dipole -HF2_ec_voronoi.inp 11 1e-08 -49.7897161711 -# ENERGY : LS + KG embed + Harris (Diag) efield -HF_ec_field.inp 11 1e-08 -24.8908706031 -# ENERGY: Test Harris functional solvers -# TRS4 -H2O_ec_trs4.inp 11 1e-08 -17.296853080783347 -# TC2 -N2_ec_tc2.inp 11 1e-08 -19.814762143139120 -# Sign - Proot sign method and S-Sqrt method -H2O_ec_sign.inp 11 1e-06 -17.296853984563839 -# OTDiag with ground-state density as initial guess -H2O_ec_otdiag_gs.inp 11 1e-08 -17.215533866999245 -# OTDiag with atomic block diagonal density matrix -H2O_ec_otdiag_atomic.inp 11 1e-08 -17.262953794245810 -# -# FORCES: KS + Harris (Diag) + MO solver -N2_ec.inp 11 1e-08 -19.9088452474 -# FORCES: KS + Harris (Diag) + MO solver -H2O_ec.inp 11 1e-08 -17.2629537942 -# FORCES KS + KG embed + Harris (TRS4) + AO solver -H2_H2O_KSKGeH_AO_grad.inp 72 1E-06 0.01991310 -# FORCES KS + KG embed + Harris (TRS4) + MO solver -H2_H2O_KSKGeH_MO_grad.inp 72 1E-06 0.02066929 -# FORCES KS + KG atomic + Harris (TRS4) + AO solver -H2_H2O_LSKGaH_AO_grad.inp 72 1E-06 0.24253827 -# FORCES KS + KG atomic + Harris (TRS4) + MO solver -H2_H2O_LSKGaH_MO_grad.inp 72 1E-06 0.24256217 -# -# STRESS: KS + KG embed + Harris (TRS4) + AO solver -H2_H2O_KSKGeH_AO_an.inp 31 1e-05 1.95042985060E+06 -# STRESS: KS + KG embed + Harris (TRS4) + MO solver -H2_H2O_KSKGeH_MO_an.inp 31 1e-05 -9.06100773653E+03 -# STRESS: LS + KG atomic + Harris (TRS4) + AO solver -H2_H2O_LSKGaH_AO_an.inp 31 1e-05 1.49007996537E+06 -# STRESS: LS + KG atomic + Harris (TRS4) + MO solver -H2_H2O_LSKGaH_MO_an.inp 31 1e-05 1.49107834133E+06 -# STRESS: KS + Harris (Diag) + MO solver -H2O_KSH_MO_an.inp 31 1e-05 4.50118137345E+05 -# STRESS: KS + Harris (Diag) + MO solver - Diagonal numerical -H2O_KSH_AO_numdiag.inp 31 1e-05 -2.41849782017E+04 -# -N2_ec-hfx.inp 11 1e-10 -19.8158435718 -N2_ec-hfx-admm.inp 11 1e-10 -19.8434174923 -# -harris.inp 0 -# -EXT1.inp 0 -EXT2.inp 119 1e-08 1.12631842 -#EOF diff --git a/tests/QS/regtest-ec/TEST_FILES.toml b/tests/QS/regtest-ec/TEST_FILES.toml new file mode 100644 index 0000000000..7c0af29668 --- /dev/null +++ b/tests/QS/regtest-ec/TEST_FILES.toml @@ -0,0 +1,67 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# ENERGY : LS + KG embed (GGA) + Harris (Diag) +"H2_H2O-xcLLP_ec.inp" = [{matcher="M011", tol=1e-08, ref=-18.1323810074}] +# ENERGY : LS + KG embed + Harris (Diag) +"H2_H2O_ec.inp" = [{matcher="M011", tol=1e-10, ref=-18.4641086282}] +# ENERGY : LS + KG embed + Harris (Diag) primitive basis +"H2_H2O_ecprim.inp" = [{matcher="M011", tol=1e-10, ref=-18.4071025433}] +# ENERGY : LS + KG embed + Harris (Diag) MAO basis +"2H2O_ecmao.inp" = [{matcher="M011", tol=1e-10, ref=-34.0838901711}] +# ENERGY : LS + KG embed + Harris (Diag) MAO basis options +"2H2O_ecmao2.inp" = [{matcher="M011", tol=1e-08, ref=-34.4437114917}] +# ENERGY : LS + KG embed + Harris (Diag) dipole +"HF_ec_dipole.inp" = [{matcher="M011", tol=1e-08, ref=-24.8917060368}] +# ENERGY : LS + KG embed + Harris (Diag) dipole +"HF_ec_voronoi.inp" = [{matcher="M011", tol=1e-08, ref=-24.8917060368}] +# ENERGY : LS + KG embed + Harris (Diag) molecular dipole +"HF2_ec_voronoi.inp" = [{matcher="M011", tol=1e-08, ref=-49.7897161711}] +# ENERGY : LS + KG embed + Harris (Diag) efield +"HF_ec_field.inp" = [{matcher="M011", tol=1e-08, ref=-24.8908706031}] +# ENERGY: Test Harris functional solvers +# TRS4 +"H2O_ec_trs4.inp" = [{matcher="M011", tol=1e-08, ref=-17.296853080783347}] +# TC2 +"N2_ec_tc2.inp" = [{matcher="M011", tol=1e-08, ref=-19.814762143139120}] +# Sign - Proot sign method and S-Sqrt method +"H2O_ec_sign.inp" = [{matcher="M011", tol=1e-06, ref=-17.296853984563839}] +# OTDiag with ground-state density as initial guess +"H2O_ec_otdiag_gs.inp" = [{matcher="M011", tol=1e-08, ref=-17.215533866999245}] +# OTDiag with atomic block diagonal density matrix +"H2O_ec_otdiag_atomic.inp" = [{matcher="M011", tol=1e-08, ref=-17.262953794245810}] +# +# FORCES: KS + Harris (Diag) + MO solver +"N2_ec.inp" = [{matcher="M011", tol=1e-08, ref=-19.9088452474}] +# FORCES: KS + Harris (Diag) + MO solver +"H2O_ec.inp" = [{matcher="M011", tol=1e-08, ref=-17.2629537942}] +# FORCES KS + KG embed + Harris (TRS4) + AO solver +"H2_H2O_KSKGeH_AO_grad.inp" = [{matcher="M072", tol=1E-06, ref=0.01991310}] +# FORCES KS + KG embed + Harris (TRS4) + MO solver +"H2_H2O_KSKGeH_MO_grad.inp" = [{matcher="M072", tol=1E-06, ref=0.02066929}] +# FORCES KS + KG atomic + Harris (TRS4) + AO solver +"H2_H2O_LSKGaH_AO_grad.inp" = [{matcher="M072", tol=1E-06, ref=0.24253827}] +# FORCES KS + KG atomic + Harris (TRS4) + MO solver +"H2_H2O_LSKGaH_MO_grad.inp" = [{matcher="M072", tol=1E-06, ref=0.24256217}] +# +# STRESS: KS + KG embed + Harris (TRS4) + AO solver +"H2_H2O_KSKGeH_AO_an.inp" = [{matcher="M031", tol=1e-05, ref=1.95042985060E+06}] +# STRESS: KS + KG embed + Harris (TRS4) + MO solver +"H2_H2O_KSKGeH_MO_an.inp" = [{matcher="M031", tol=1e-05, ref=-9.06100773653E+03}] +# STRESS: LS + KG atomic + Harris (TRS4) + AO solver +"H2_H2O_LSKGaH_AO_an.inp" = [{matcher="M031", tol=1e-05, ref=1.49007996537E+06}] +# STRESS: LS + KG atomic + Harris (TRS4) + MO solver +"H2_H2O_LSKGaH_MO_an.inp" = [{matcher="M031", tol=1e-05, ref=1.49107834133E+06}] +# STRESS: KS + Harris (Diag) + MO solver +"H2O_KSH_MO_an.inp" = [{matcher="M031", tol=1e-05, ref=4.50118137345E+05}] +# STRESS: KS + Harris (Diag) + MO solver - Diagonal numerical +"H2O_KSH_AO_numdiag.inp" = [{matcher="M031", tol=1e-05, ref=-2.41849782017E+04}] +# +"N2_ec-hfx.inp" = [{matcher="M011", tol=1e-10, ref=-19.8158435718}] +"N2_ec-hfx-admm.inp" = [{matcher="M011", tol=1e-10, ref=-19.8434174923}] +# +"harris.inp" = [] +# +"EXT1.inp" = [] +"EXT2.inp" = [{matcher="M119", tol=1e-08, ref=1.12631842}] +#EOF diff --git a/tests/QS/regtest-ecp-2/TEST_FILES b/tests/QS/regtest-ecp-2/TEST_FILES deleted file mode 100644 index ec2f453c6b..0000000000 --- a/tests/QS/regtest-ecp-2/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -ICl_lanl2dz_gpw.inp 0 -Rn_stuttgart_gapw.inp 31 1.0E-08 3.56470376649E+03 -#SbH3_def2_gapw.inp 11 1.0E-11 -241.595963788403253 diff --git a/tests/QS/regtest-ecp-2/TEST_FILES.toml b/tests/QS/regtest-ecp-2/TEST_FILES.toml new file mode 100644 index 0000000000..705f49b195 --- /dev/null +++ b/tests/QS/regtest-ecp-2/TEST_FILES.toml @@ -0,0 +1,3 @@ +"ICl_lanl2dz_gpw.inp" = [] +"Rn_stuttgart_gapw.inp" = [{matcher="M031", tol=1.0E-08, ref=3.56470376649E+03}] +#SbH3_def2_gapw.inp 11 1.0E-11 -241.595963788403253 diff --git a/tests/QS/regtest-ecp/TEST_FILES b/tests/QS/regtest-ecp/TEST_FILES deleted file mode 100644 index bbed314d2e..0000000000 --- a/tests/QS/regtest-ecp/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -ICl_lanl2dz_gpw.inp 11 1.0E-11 -23.515911094537550 -Rn_stuttgart_gapw.inp 11 1.0E-11 -25.632304810373267 -#SbH3_def2_gapw.inp 11 1.0E-11 -241.414769303399083 -HCl_ccECP.inp 11 1.0E-12 -15.457709431781252 -HCl_force.inp 0 diff --git a/tests/QS/regtest-ecp/TEST_FILES.toml b/tests/QS/regtest-ecp/TEST_FILES.toml new file mode 100644 index 0000000000..94356967da --- /dev/null +++ b/tests/QS/regtest-ecp/TEST_FILES.toml @@ -0,0 +1,5 @@ +"ICl_lanl2dz_gpw.inp" = [{matcher="M011", tol=1.0E-11, ref=-23.515911094537550}] +"Rn_stuttgart_gapw.inp" = [{matcher="M011", tol=1.0E-11, ref=-25.632304810373267}] +#SbH3_def2_gapw.inp 11 1.0E-11 -241.414769303399083 +"HCl_ccECP.inp" = [{matcher="M011", tol=1.0E-12, ref=-15.457709431781252}] +"HCl_force.inp" = [] diff --git a/tests/QS/regtest-ed/TEST_FILES b/tests/QS/regtest-ed/TEST_FILES deleted file mode 100644 index 3d9fb16748..0000000000 --- a/tests/QS/regtest-ed/TEST_FILES +++ /dev/null @@ -1,26 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -# -2H2O_eda.inp 0 -H2O_ed.inp 0 -H2O_hyb.inp 0 -H2O_gapw.inp 0 -H2O_gapw_at.inp 0 -H2O_mgga.inp 0 -H2O_mgga_at.inp 0 -H2O_mgga_gapw.inp 0 -H2O_gapw_all.inp 0 -H2O_gapw_xc.inp 0 -H2O_gapw_xc_at.inp 0 -H2O_at.inp 0 -H2O_at_2.inp 0 -H2O_D3.inp 0 -H2O_cc.inp 0 -si8_pmix.inp 0 -si8_pmix_at.inp 0 -H2O_detail.inp 0 -H2O_canon.inp 0 -H2O_hyb_detail.inp 0 -H2O_ewald.inp 0 -#EOF diff --git a/tests/QS/regtest-ed/TEST_FILES.toml b/tests/QS/regtest-ed/TEST_FILES.toml new file mode 100644 index 0000000000..8753a3cfba --- /dev/null +++ b/tests/QS/regtest-ed/TEST_FILES.toml @@ -0,0 +1,26 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +# +"2H2O_eda.inp" = [] +"H2O_ed.inp" = [] +"H2O_hyb.inp" = [] +"H2O_gapw.inp" = [] +"H2O_gapw_at.inp" = [] +"H2O_mgga.inp" = [] +"H2O_mgga_at.inp" = [] +"H2O_mgga_gapw.inp" = [] +"H2O_gapw_all.inp" = [] +"H2O_gapw_xc.inp" = [] +"H2O_gapw_xc_at.inp" = [] +"H2O_at.inp" = [] +"H2O_at_2.inp" = [] +"H2O_D3.inp" = [] +"H2O_cc.inp" = [] +"si8_pmix.inp" = [] +"si8_pmix_at.inp" = [] +"H2O_detail.inp" = [] +"H2O_canon.inp" = [] +"H2O_hyb_detail.inp" = [] +"H2O_ewald.inp" = [] +#EOF diff --git a/tests/QS/regtest-eht-guess/TEST_FILES b/tests/QS/regtest-eht-guess/TEST_FILES.toml similarity index 61% rename from tests/QS/regtest-eht-guess/TEST_FILES rename to tests/QS/regtest-eht-guess/TEST_FILES.toml index dfc607a4fb..c08619d4de 100644 --- a/tests/QS/regtest-eht-guess/TEST_FILES +++ b/tests/QS/regtest-eht-guess/TEST_FILES.toml @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #QS -h2o_1.inp 1 1e-12 -16.83566845657052 -h2o_2.inp 1 1e-12 -16.41572764902628 +"h2o_1.inp" = [{matcher="M001", tol=1e-12, ref=-16.83566845657052}] +"h2o_2.inp" = [{matcher="M001", tol=1e-12, ref=-16.41572764902628}] #EOF diff --git a/tests/QS/regtest-elpa-2/TEST_FILES b/tests/QS/regtest-elpa-2/TEST_FILES.toml similarity index 72% rename from tests/QS/regtest-elpa-2/TEST_FILES rename to tests/QS/regtest-elpa-2/TEST_FILES.toml index 89803c0b82..e3be706a2f 100644 --- a/tests/QS/regtest-elpa-2/TEST_FILES +++ b/tests/QS/regtest-elpa-2/TEST_FILES.toml @@ -3,8 +3,8 @@ # see regtest/TEST_FILES # These test would crash in ELPA diagonalization with mpiranks={5,7,8,9,..} if # the matrix that is diagonalized is not redistributed to a smaller number of MPI tasks -H2O-elpa-redistribute.inp 11 2e-14 -16.973327966484170 +"H2O-elpa-redistribute.inp" = [{matcher="M011", tol=2e-14, ref=-16.973327966484170}] # Force redistribution onto 2 MPI processes (instead of 6 with 8 MPI tasks in this system) # This leads to slower diagonalization at least with the default heuristics -H2O-elpa-redistribute-forced.inp 11 2e-14 -16.973327966484170 +"H2O-elpa-redistribute-forced.inp" = [{matcher="M011", tol=2e-14, ref=-16.973327966484170}] #EOF diff --git a/tests/QS/regtest-elpa-qr/TEST_FILES b/tests/QS/regtest-elpa-qr/TEST_FILES.toml similarity index 52% rename from tests/QS/regtest-elpa-qr/TEST_FILES rename to tests/QS/regtest-elpa-qr/TEST_FILES.toml index 781a10ce8a..9ef8904b95 100644 --- a/tests/QS/regtest-elpa-qr/TEST_FILES +++ b/tests/QS/regtest-elpa-qr/TEST_FILES.toml @@ -2,9 +2,9 @@ # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES # -si128-elpa.inp 95 6e-12 0.24150048519605 -si128-elpa-qr.inp 95 6e-12 0.24150048519605 +"si128-elpa.inp" = [{matcher="M095", tol=6e-12, ref=0.24150048519605}] +"si128-elpa-qr.inp" = [{matcher="M095", tol=6e-12, ref=0.24150048519605}] # Disable block size checks for ELPA versions 201605 and more recent # Potentially unsafe but not for this system with the allowed mpiranks -si128-elpa-qr-unsafe.inp 95 6e-12 0.24150048519605 +"si128-elpa-qr-unsafe.inp" = [{matcher="M095", tol=6e-12, ref=0.24150048519605}] #EOF diff --git a/tests/QS/regtest-elpa/TEST_FILES b/tests/QS/regtest-elpa/TEST_FILES deleted file mode 100644 index f94f357753..0000000000 --- a/tests/QS/regtest-elpa/TEST_FILES +++ /dev/null @@ -1,2 +0,0 @@ -H2O-6.inp 1 2e-14 -17.14603641519601 -#EOF diff --git a/tests/QS/regtest-elpa/TEST_FILES.toml b/tests/QS/regtest-elpa/TEST_FILES.toml new file mode 100644 index 0000000000..e49a2745ea --- /dev/null +++ b/tests/QS/regtest-elpa/TEST_FILES.toml @@ -0,0 +1,2 @@ +"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +#EOF diff --git a/tests/QS/regtest-embed/TEST_FILES b/tests/QS/regtest-embed/TEST_FILES deleted file mode 100644 index f3eb9812f6..0000000000 --- a/tests/QS/regtest-embed/TEST_FILES +++ /dev/null @@ -1,14 +0,0 @@ -H2O_H2_pbe.inp 11 2e-9 -18.3216363855 -H2O_H2_pbe_mp2.inp 11 1e-9 -18.3178512470 -H2O_H2_pbe_rpa_restart.inp 11 2e-8 -18.361085684018075 -H2_H4_pbe_pbe0_const_pot.inp 11 1e-9 -2.078428409941856 -H_H_pbe_pbe0_triplet.inp 11 1e-9 -0.94029723471 -H_H_pbe_pbe0_triplet_restart.inp 11 1e-9 -0.94029723455 -H_H_pbe_pbe0_singlet_roks.inp 11 1e-9 -1.05060718524 -H2O_H2_pbe_grid.inp 11 1e-9 -18.3246249755 -H_H_pbe_pbe0_triplet_grid.inp 11 1e-9 -0.94028826539 -H_H_pbe_pbe0_triplet_grid_restart_cube.inp 11 1e-9 -0.94028826537 -H_H_given_embed.inp 11 1e-9 -0.49080678947 -H2O_H2_pbe_baerends_uks.inp 11 1e-9 -18.3246760167 -H2O_H2_pbe_FAB.inp 11 1e-9 -18.3826585434 -#EOF diff --git a/tests/QS/regtest-embed/TEST_FILES.toml b/tests/QS/regtest-embed/TEST_FILES.toml new file mode 100644 index 0000000000..79b9337ef2 --- /dev/null +++ b/tests/QS/regtest-embed/TEST_FILES.toml @@ -0,0 +1,14 @@ +"H2O_H2_pbe.inp" = [{matcher="M011", tol=2e-9, ref=-18.3216363855}] +"H2O_H2_pbe_mp2.inp" = [{matcher="M011", tol=1e-9, ref=-18.3178512470}] +"H2O_H2_pbe_rpa_restart.inp" = [{matcher="M011", tol=2e-8, ref=-18.361085684018075}] +"H2_H4_pbe_pbe0_const_pot.inp" = [{matcher="M011", tol=1e-9, ref=-2.078428409941856}] +"H_H_pbe_pbe0_triplet.inp" = [{matcher="M011", tol=1e-9, ref=-0.94029723471}] +"H_H_pbe_pbe0_triplet_restart.inp" = [{matcher="M011", tol=1e-9, ref=-0.94029723455}] +"H_H_pbe_pbe0_singlet_roks.inp" = [{matcher="M011", tol=1e-9, ref=-1.05060718524}] +"H2O_H2_pbe_grid.inp" = [{matcher="M011", tol=1e-9, ref=-18.3246249755}] +"H_H_pbe_pbe0_triplet_grid.inp" = [{matcher="M011", tol=1e-9, ref=-0.94028826539}] +"H_H_pbe_pbe0_triplet_grid_restart_cube.inp" = [{matcher="M011", tol=1e-9, ref=-0.94028826537}] +"H_H_given_embed.inp" = [{matcher="M011", tol=1e-9, ref=-0.49080678947}] +"H2O_H2_pbe_baerends_uks.inp" = [{matcher="M011", tol=1e-9, ref=-18.3246760167}] +"H2O_H2_pbe_FAB.inp" = [{matcher="M011", tol=1e-9, ref=-18.3826585434}] +#EOF diff --git a/tests/QS/regtest-epr-1/TEST_FILES b/tests/QS/regtest-epr-1/TEST_FILES deleted file mode 100644 index b63a628565..0000000000 --- a/tests/QS/regtest-epr-1/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -NO2-EPR-1.inp 20 2e-02 -0.0012817000000000000 -NO2-EPR-2.inp 20 7e-01 -0.0017388500000000000 -NO2-EPR-3.inp 20 1e+00 -0.00140565 -NO2-EPR-keys-1.inp 20 2e-02 -0.0013078100000000000 -H2Om.inp 1 1e-10 -75.901123242692435 -#EOF diff --git a/tests/QS/regtest-epr-1/TEST_FILES.toml b/tests/QS/regtest-epr-1/TEST_FILES.toml new file mode 100644 index 0000000000..15c9342ded --- /dev/null +++ b/tests/QS/regtest-epr-1/TEST_FILES.toml @@ -0,0 +1,11 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"NO2-EPR-1.inp" = [{matcher="M020", tol=2e-02, ref=-0.0012817000000000000}] +"NO2-EPR-2.inp" = [{matcher="M020", tol=7e-01, ref=-0.0017388500000000000}] +"NO2-EPR-3.inp" = [{matcher="M020", tol=1e+00, ref=-0.00140565}] +"NO2-EPR-keys-1.inp" = [{matcher="M020", tol=2e-02, ref=-0.0013078100000000000}] +"H2Om.inp" = [{matcher="M001", tol=1e-10, ref=-75.901123242692435}] +#EOF diff --git a/tests/QS/regtest-epr-2/TEST_FILES b/tests/QS/regtest-epr-2/TEST_FILES deleted file mode 100644 index 28b1210024..0000000000 --- a/tests/QS/regtest-epr-2/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -NO2-EPR-1.inp 20 1e-01 -0.0023532400000000000 -NO2-EPR-2.inp 20 2e-01 -0.0013230200000000002 -NO2-EPR-3.inp 20 4e-01 -0.0012350000000000001 -#EOF diff --git a/tests/QS/regtest-epr-2/TEST_FILES.toml b/tests/QS/regtest-epr-2/TEST_FILES.toml new file mode 100644 index 0000000000..a4f505d429 --- /dev/null +++ b/tests/QS/regtest-epr-2/TEST_FILES.toml @@ -0,0 +1,9 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"NO2-EPR-1.inp" = [{matcher="M020", tol=1e-01, ref=-0.0023532400000000000}] +"NO2-EPR-2.inp" = [{matcher="M020", tol=2e-01, ref=-0.0013230200000000002}] +"NO2-EPR-3.inp" = [{matcher="M020", tol=4e-01, ref=-0.0012350000000000001}] +#EOF diff --git a/tests/QS/regtest-fftw-wisdom/TEST_FILES b/tests/QS/regtest-fftw-wisdom/TEST_FILES deleted file mode 100644 index b76c4bde35..0000000000 --- a/tests/QS/regtest-fftw-wisdom/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -test_wisdom_export.inp 11 2e-13 -1.088792073500891 -test_wisdom_import.inp 11 2e-13 -1.088792073500891 -#EOF diff --git a/tests/QS/regtest-fftw-wisdom/TEST_FILES.toml b/tests/QS/regtest-fftw-wisdom/TEST_FILES.toml new file mode 100644 index 0000000000..cfb76dba4a --- /dev/null +++ b/tests/QS/regtest-fftw-wisdom/TEST_FILES.toml @@ -0,0 +1,3 @@ +"test_wisdom_export.inp" = [{matcher="M011", tol=2e-13, ref=-1.088792073500891}] +"test_wisdom_import.inp" = [{matcher="M011", tol=2e-13, ref=-1.088792073500891}] +#EOF diff --git a/tests/QS/regtest-fftw/TEST_FILES b/tests/QS/regtest-fftw/TEST_FILES deleted file mode 100644 index 7c91c83f7a..0000000000 --- a/tests/QS/regtest-fftw/TEST_FILES +++ /dev/null @@ -1,2 +0,0 @@ -H2-big-1.inp 11 2e-13 -28.149134408985869 -#EOF diff --git a/tests/QS/regtest-fftw/TEST_FILES.toml b/tests/QS/regtest-fftw/TEST_FILES.toml new file mode 100644 index 0000000000..295fc0f712 --- /dev/null +++ b/tests/QS/regtest-fftw/TEST_FILES.toml @@ -0,0 +1,2 @@ +"H2-big-1.inp" = [{matcher="M011", tol=2e-13, ref=-28.149134408985869}] +#EOF diff --git a/tests/QS/regtest-gapw-1/TEST_FILES b/tests/QS/regtest-gapw-1/TEST_FILES deleted file mode 100644 index 9672d46fae..0000000000 --- a/tests/QS/regtest-gapw-1/TEST_FILES +++ /dev/null @@ -1,27 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# tests GAPW GTH and ALL -#XAS -CO.inp 1 8e-14 -110.24233125201312 -CO_xastphh.inp 1 1e-13 -100.25171072116430 -CO_xastphh_r.inp 1 1e-13 -90.51322995242667 -CO_xastpfh.inp 1 6e-14 -79.09997117400218 -# multiple initial state -CH3SH_xastpfh_overlap.inp 1 5e-7 -430.51922534155161 -# choice of initial state from input -CH3SH_xastpfh_list.inp 1 5e-7 -430.51907934798288 -# density mixing -c8_pmix_gapw_all.inp 1 4e-04 -302.63376760933824 -c8_pmix_gapw_all_xashh.inp 1 1e-04 -297.77088288250752 -c8_broy_gapw_all.inp 1 1e-13 -303.71942702489218 -c8_broy_gapw_all_xashh.inp 1 2e-11 -294.57321406651721 -# different scf_env -CO_xastpfh_gsot.inp 1 8e-14 -79.09997113686542 -# XAS TP choice of core occ from input -CO_xastpflex.inp 1 1e-13 -104.77564814878426 -CO_xastpflex_c0.3l0.7.inp 1 1e-05 -96.350590808933305 -CO_xastpflex_c0.3.inp 1 1e-13 -96.243337525982160 -#EOF diff --git a/tests/QS/regtest-gapw-1/TEST_FILES.toml b/tests/QS/regtest-gapw-1/TEST_FILES.toml new file mode 100644 index 0000000000..85f5358775 --- /dev/null +++ b/tests/QS/regtest-gapw-1/TEST_FILES.toml @@ -0,0 +1,27 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# tests GAPW GTH and ALL +#XAS +"CO.inp" = [{matcher="M001", tol=8e-14, ref=-110.24233125201312}] +"CO_xastphh.inp" = [{matcher="M001", tol=1e-13, ref=-100.25171072116430}] +"CO_xastphh_r.inp" = [{matcher="M001", tol=1e-13, ref=-90.51322995242667}] +"CO_xastpfh.inp" = [{matcher="M001", tol=6e-14, ref=-79.09997117400218}] +# multiple initial state +"CH3SH_xastpfh_overlap.inp" = [{matcher="M001", tol=5e-7, ref=-430.51922534155161}] +# choice of initial state from input +"CH3SH_xastpfh_list.inp" = [{matcher="M001", tol=5e-7, ref=-430.51907934798288}] +# density mixing +"c8_pmix_gapw_all.inp" = [{matcher="M001", tol=4e-04, ref=-302.63376760933824}] +"c8_pmix_gapw_all_xashh.inp" = [{matcher="M001", tol=1e-04, ref=-297.77088288250752}] +"c8_broy_gapw_all.inp" = [{matcher="M001", tol=1e-13, ref=-303.71942702489218}] +"c8_broy_gapw_all_xashh.inp" = [{matcher="M001", tol=2e-11, ref=-294.57321406651721}] +# different scf_env +"CO_xastpfh_gsot.inp" = [{matcher="M001", tol=8e-14, ref=-79.09997113686542}] +# XAS TP choice of core occ from input +"CO_xastpflex.inp" = [{matcher="M001", tol=1e-13, ref=-104.77564814878426}] +"CO_xastpflex_c0.3l0.7.inp" = [{matcher="M001", tol=1e-05, ref=-96.350590808933305}] +"CO_xastpflex_c0.3.inp" = [{matcher="M001", tol=1e-13, ref=-96.243337525982160}] +#EOF diff --git a/tests/QS/regtest-gapw-2/TEST_FILES b/tests/QS/regtest-gapw-2/TEST_FILES deleted file mode 100644 index 30963f09b5..0000000000 --- a/tests/QS/regtest-gapw-2/TEST_FILES +++ /dev/null @@ -1,15 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# tests GAPW GTH and ALL -# High-spin restricted open Kohn-Sham -Li-ROKS.inp 1 3e-14 -7.3389104099416302 -NO2-ROKS.inp 1 1.0E-14 -203.77833570926944 -# Level-shifting for ROKS -C-levelshift.inp 1 3e-13 -37.446946584782182 -# Check restart for nmo = 0 -H2-pbe-restart-run.inp 1 6e-13 -0.60698327541571 -H2-pbe-restart-rerun.inp 1 7e-13 -0.60698327541577 -#EOF diff --git a/tests/QS/regtest-gapw-2/TEST_FILES.toml b/tests/QS/regtest-gapw-2/TEST_FILES.toml new file mode 100644 index 0000000000..ed457a304d --- /dev/null +++ b/tests/QS/regtest-gapw-2/TEST_FILES.toml @@ -0,0 +1,15 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# tests GAPW GTH and ALL +# High-spin restricted open Kohn-Sham +"Li-ROKS.inp" = [{matcher="M001", tol=3e-14, ref=-7.3389104099416302}] +"NO2-ROKS.inp" = [{matcher="M001", tol=1.0E-14, ref=-203.77833570926944}] +# Level-shifting for ROKS +"C-levelshift.inp" = [{matcher="M001", tol=3e-13, ref=-37.446946584782182}] +# Check restart for nmo = 0 +"H2-pbe-restart-run.inp" = [{matcher="M001", tol=6e-13, ref=-0.60698327541571}] +"H2-pbe-restart-rerun.inp" = [{matcher="M001", tol=7e-13, ref=-0.60698327541577}] +#EOF diff --git a/tests/QS/regtest-gapw-3/TEST_FILES b/tests/QS/regtest-gapw-3/TEST_FILES deleted file mode 100644 index 89994bd4ad..0000000000 --- a/tests/QS/regtest-gapw-3/TEST_FILES +++ /dev/null @@ -1,14 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# tests GAPW GTH and ALL -#XAS -CO.inp 1 2e-12 -113.27555193628908 -CO_xastpxhh.inp 1 1e-10 -103.60211898340968 -CO_xastpval.inp 1 3e-11 -113.27555193676139 -CO_xastpxhh_loclist.inp 1 2e-08 -89.944402143822472 -CO_xes_core1homo0.inp 1 3e-10 -112.77416154443722 -CO_xes_core0.5.inp 1 3e-10 -103.51266887220301 -#EOF diff --git a/tests/QS/regtest-gapw-3/TEST_FILES.toml b/tests/QS/regtest-gapw-3/TEST_FILES.toml new file mode 100644 index 0000000000..3d0d6dde9c --- /dev/null +++ b/tests/QS/regtest-gapw-3/TEST_FILES.toml @@ -0,0 +1,14 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# tests GAPW GTH and ALL +#XAS +"CO.inp" = [{matcher="M001", tol=2e-12, ref=-113.27555193628908}] +"CO_xastpxhh.inp" = [{matcher="M001", tol=1e-10, ref=-103.60211898340968}] +"CO_xastpval.inp" = [{matcher="M001", tol=3e-11, ref=-113.27555193676139}] +"CO_xastpxhh_loclist.inp" = [{matcher="M001", tol=2e-08, ref=-89.944402143822472}] +"CO_xes_core1homo0.inp" = [{matcher="M001", tol=3e-10, ref=-112.77416154443722}] +"CO_xes_core0.5.inp" = [{matcher="M001", tol=3e-10, ref=-103.51266887220301}] +#EOF diff --git a/tests/QS/regtest-gapw-4/TEST_FILES b/tests/QS/regtest-gapw-4/TEST_FILES deleted file mode 100644 index cb13fde165..0000000000 --- a/tests/QS/regtest-gapw-4/TEST_FILES +++ /dev/null @@ -1,34 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# tests GAPW GTH and ALL -#XAS -CO.inp 1 2e-14 -111.98853660284664 -CO_xastpxfh.inp 1 4e-09 -92.340788080870666 -CO_xastpxfh_locall.inp 1 8e-12 -92.76703520816123 -CO_xastpxfh_150Ry.inp 1 4e-12 -92.84739365620344 -CO_xastpxfh_pdos.inp 1 2e-09 -92.340788080870666 -#bug fix gpw_type -H2O_gpw.inp 1 2e-13 -17.10774257571033 -#bug fix perdew_zunger -Ne-BP.inp 1 3.0E-14 -128.04346037104085 -# mixed GPW/FULL_GAPW run -H2O_gpw_full_gapw.inp 1 2e-13 -17.10774257571033 -H2O_Onopaw.inp 1 2e-13 -17.10774257571033 -H2O_allnopaw.inp 1 2e-11 -16.14000416634191 -H2O_Hnopaw_pp.inp 1 3e-12 -14.67461500144429 -H_hf_gapw_forcepaw.inp 1 4e-13 -0.42427650604842998 -H_hf_gapw_nopaw.inp 1 7e-13 -0.42419312869532999 -H_hf_gapw_nopaw_full.inp 1 7e-13 -0.42419312869532999 -# mixed GPW/GAPW run forces -H2O_Onopaw_gop.inp 1 1e-13 -17.10699808931047 -# GAPW element with local basis > number of projectors -Fe.inp 1 6e-14 -1169.32261586004188 -# GAPW with an external potential -H2O_constant_extpot_GAPW.inp 1 2e-13 -17.156932432160339 -H2O_uniform_efield_GAPW.inp 1 2e-13 -17.15696477358598 -#XAS with for beta channel -O2_xas_beta_spin.inp 84 2e-14 -20.79715367779695 -#EOF diff --git a/tests/QS/regtest-gapw-4/TEST_FILES.toml b/tests/QS/regtest-gapw-4/TEST_FILES.toml new file mode 100644 index 0000000000..7f9ebcbe84 --- /dev/null +++ b/tests/QS/regtest-gapw-4/TEST_FILES.toml @@ -0,0 +1,34 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# tests GAPW GTH and ALL +#XAS +"CO.inp" = [{matcher="M001", tol=2e-14, ref=-111.98853660284664}] +"CO_xastpxfh.inp" = [{matcher="M001", tol=4e-09, ref=-92.340788080870666}] +"CO_xastpxfh_locall.inp" = [{matcher="M001", tol=8e-12, ref=-92.76703520816123}] +"CO_xastpxfh_150Ry.inp" = [{matcher="M001", tol=4e-12, ref=-92.84739365620344}] +"CO_xastpxfh_pdos.inp" = [{matcher="M001", tol=2e-09, ref=-92.340788080870666}] +#bug fix gpw_type +"H2O_gpw.inp" = [{matcher="M001", tol=2e-13, ref=-17.10774257571033}] +#bug fix perdew_zunger +"Ne-BP.inp" = [{matcher="M001", tol=3.0E-14, ref=-128.04346037104085}] +# mixed GPW/FULL_GAPW run +"H2O_gpw_full_gapw.inp" = [{matcher="M001", tol=2e-13, ref=-17.10774257571033}] +"H2O_Onopaw.inp" = [{matcher="M001", tol=2e-13, ref=-17.10774257571033}] +"H2O_allnopaw.inp" = [{matcher="M001", tol=2e-11, ref=-16.14000416634191}] +"H2O_Hnopaw_pp.inp" = [{matcher="M001", tol=3e-12, ref=-14.67461500144429}] +"H_hf_gapw_forcepaw.inp" = [{matcher="M001", tol=4e-13, ref=-0.42427650604842998}] +"H_hf_gapw_nopaw.inp" = [{matcher="M001", tol=7e-13, ref=-0.42419312869532999}] +"H_hf_gapw_nopaw_full.inp" = [{matcher="M001", tol=7e-13, ref=-0.42419312869532999}] +# mixed GPW/GAPW run forces +"H2O_Onopaw_gop.inp" = [{matcher="M001", tol=1e-13, ref=-17.10699808931047}] +# GAPW element with local basis > number of projectors +"Fe.inp" = [{matcher="M001", tol=6e-14, ref=-1169.32261586004188}] +# GAPW with an external potential +"H2O_constant_extpot_GAPW.inp" = [{matcher="M001", tol=2e-13, ref=-17.156932432160339}] +"H2O_uniform_efield_GAPW.inp" = [{matcher="M001", tol=2e-13, ref=-17.15696477358598}] +#XAS with for beta channel +"O2_xas_beta_spin.inp" = [{matcher="M084", tol=2e-14, ref=-20.79715367779695}] +#EOF diff --git a/tests/QS/regtest-gapw-ext/TEST_FILES b/tests/QS/regtest-gapw-ext/TEST_FILES deleted file mode 100644 index d90dbefeb5..0000000000 --- a/tests/QS/regtest-gapw-ext/TEST_FILES +++ /dev/null @@ -1,15 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# tests GAPW ext basis sets -H2S-e1.inp 1 5e-13 -11.30826768946058 -H2S-e2.inp 1 5e-13 -11.30826685294312 -H2S-e3.inp 1 5e-13 -11.30821433565813 -H2S-e4.inp 1 5e-13 -11.30818159686934 -H2O-e1.inp 1 8e-13 -17.16408671493325 -H2O-e2.inp 1 5e-13 -17.16377543876715 -H2O-e3.inp 1 5e-13 -17.16475812438971 -#EOF - diff --git a/tests/QS/regtest-gapw-ext/TEST_FILES.toml b/tests/QS/regtest-gapw-ext/TEST_FILES.toml new file mode 100644 index 0000000000..5d8d08914d --- /dev/null +++ b/tests/QS/regtest-gapw-ext/TEST_FILES.toml @@ -0,0 +1,15 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# tests GAPW ext basis sets +"H2S-e1.inp" = [{matcher="M001", tol=5e-13, ref=-11.30826768946058}] +"H2S-e2.inp" = [{matcher="M001", tol=5e-13, ref=-11.30826685294312}] +"H2S-e3.inp" = [{matcher="M001", tol=5e-13, ref=-11.30821433565813}] +"H2S-e4.inp" = [{matcher="M001", tol=5e-13, ref=-11.30818159686934}] +"H2O-e1.inp" = [{matcher="M001", tol=8e-13, ref=-17.16408671493325}] +"H2O-e2.inp" = [{matcher="M001", tol=5e-13, ref=-17.16377543876715}] +"H2O-e3.inp" = [{matcher="M001", tol=5e-13, ref=-17.16475812438971}] +#EOF + diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES deleted file mode 100644 index 4224c91c1d..0000000000 --- a/tests/QS/regtest-gapw/TEST_FILES +++ /dev/null @@ -1,46 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# tests GAPW GTH and ALL -H2O-gapw-gth.inp 1 3e-14 -17.16034506414043 -H2O-gapw-all.inp 1 1.0E-14 -75.88129901177527 -H2O-gapw-all_localize.inp 23 4e-10 7.0288209649 -H2O-gapw-all_localize_crazy.inp 23 1.0E-14 7.0288209644 -H2O-gapw-all_loc_list.inp 23 4e-10 6.9876037457000004 -H2O-gapwxc-gth.inp 1 2e-13 -17.16421780562204 -# test with presence of soft S -H2S-gapw.inp 1 3e-13 -11.26886317831731 -# tests GAPW 6-311++G(3df,3pd) -HF_gapw_all_LB.inp 1 2e-12 -98.788147813994456 -# tests GAPW 6-311++G(3df,3pd) and LSD -OF_gapw_all_lsd_LB.inp 1 2e-10 -174.10093735008826 -# keep special case alive -H-gapw-all.inp 1 2e-13 -0.49303180665610002 -# test the full_all with LSD and GAPW -He2-all.inp 1 3e-13 -5.00398521082516 -He2-all-md.inp 1 7e-10 -5.02915069972336 -# new option : stride_xyz -H2O-gapw-gth-pvh.inp 1 3e-14 -17.16034506414043 -# localization with non orthorhombic cell -H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710711736 -H2O-gapw-all_localize_noortho.inp 23 2e-09 7.0317611595 -H2O-gapw-all_localize_crazy_noortho.inp 23 2e-09 7.0317611684 -# TPSS functional -Be_GAPW.inp 1 7e-13 -14.78558413889751 -# Single atom isolated function -Na_atom.inp 1 5e-13 -154.80563563671905 -# -h2o_dist.inp 1 6e-13 -17.10541211310302 -H2S-gapw-gop.inp 1 5e-13 -11.25667348799467 -H2S-gapw-ot.inp 1 1e-12 -11.03318649928833 -H2S-gapw-gop-ot.inp 1 3e-13 -11.25777225805304 -# XRD total density output to file -xrd.inp 0 -# TEST GAPW meta functional (was buggy, now corrected. Edit: was wrongly corrected, now OK) -HF_gapw_TPSS.inp 1 1e-10 -100.38256127620652 -# GAPW Voronoi integration -HF_voronoi.inp 1 1e-10 -24.76685070840898 -HF_all_voronoi.inp 1 1e-10 -99.81892929878380 -#EOF diff --git a/tests/QS/regtest-gapw/TEST_FILES.toml b/tests/QS/regtest-gapw/TEST_FILES.toml new file mode 100644 index 0000000000..28ec2186ff --- /dev/null +++ b/tests/QS/regtest-gapw/TEST_FILES.toml @@ -0,0 +1,46 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# tests GAPW GTH and ALL +"H2O-gapw-gth.inp" = [{matcher="M001", tol=3e-14, ref=-17.16034506414043}] +"H2O-gapw-all.inp" = [{matcher="M001", tol=1.0E-14, ref=-75.88129901177527}] +"H2O-gapw-all_localize.inp" = [{matcher="M023", tol=4e-10, ref=7.0288209649}] +"H2O-gapw-all_localize_crazy.inp" = [{matcher="M023", tol=1.0E-14, ref=7.0288209644}] +"H2O-gapw-all_loc_list.inp" = [{matcher="M023", tol=4e-10, ref=6.9876037457000004}] +"H2O-gapwxc-gth.inp" = [{matcher="M001", tol=2e-13, ref=-17.16421780562204}] +# test with presence of soft S +"H2S-gapw.inp" = [{matcher="M001", tol=3e-13, ref=-11.26886317831731}] +# tests GAPW 6-311++G(3df,3pd) +"HF_gapw_all_LB.inp" = [{matcher="M001", tol=2e-12, ref=-98.788147813994456}] +# tests GAPW 6-311++G(3df,3pd) and LSD +"OF_gapw_all_lsd_LB.inp" = [{matcher="M001", tol=2e-10, ref=-174.10093735008826}] +# keep special case alive +"H-gapw-all.inp" = [{matcher="M001", tol=2e-13, ref=-0.49303180665610002}] +# test the full_all with LSD and GAPW +"He2-all.inp" = [{matcher="M001", tol=3e-13, ref=-5.00398521082516}] +"He2-all-md.inp" = [{matcher="M001", tol=7e-10, ref=-5.02915069972336}] +# new option : stride_xyz +"H2O-gapw-gth-pvh.inp" = [{matcher="M001", tol=3e-14, ref=-17.16034506414043}] +# localization with non orthorhombic cell +"H2O-gapw-all_noortho.inp" = [{matcher="M001", tol=1.0E-14, ref=-75.88145710711736}] +"H2O-gapw-all_localize_noortho.inp" = [{matcher="M023", tol=2e-09, ref=7.0317611595}] +"H2O-gapw-all_localize_crazy_noortho.inp" = [{matcher="M023", tol=2e-09, ref=7.0317611684}] +# TPSS functional +"Be_GAPW.inp" = [{matcher="M001", tol=7e-13, ref=-14.78558413889751}] +# Single atom isolated function +"Na_atom.inp" = [{matcher="M001", tol=5e-13, ref=-154.80563563671905}] +# +"h2o_dist.inp" = [{matcher="M001", tol=6e-13, ref=-17.10541211310302}] +"H2S-gapw-gop.inp" = [{matcher="M001", tol=5e-13, ref=-11.25667348799467}] +"H2S-gapw-ot.inp" = [{matcher="M001", tol=1e-12, ref=-11.03318649928833}] +"H2S-gapw-gop-ot.inp" = [{matcher="M001", tol=3e-13, ref=-11.25777225805304}] +# XRD total density output to file +"xrd.inp" = [] +# TEST GAPW meta functional (was buggy, now corrected. Edit: was wrongly corrected, now OK) +"HF_gapw_TPSS.inp" = [{matcher="M001", tol=1e-10, ref=-100.38256127620652}] +# GAPW Voronoi integration +"HF_voronoi.inp" = [{matcher="M001", tol=1e-10, ref=-24.76685070840898}] +"HF_all_voronoi.inp" = [{matcher="M001", tol=1e-10, ref=-99.81892929878380}] +#EOF diff --git a/tests/QS/regtest-gapw_xc/TEST_FILES b/tests/QS/regtest-gapw_xc/TEST_FILES deleted file mode 100644 index f4bb10aa2f..0000000000 --- a/tests/QS/regtest-gapw_xc/TEST_FILES +++ /dev/null @@ -1,38 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# tests GAPW_XC -CO.inp 1 1e-12 -21.82227244820612 -Be_GAPW_XC.inp 1 1e-12 -14.04219830494389 -c8_gapw_xc.inp 1 1e-12 -44.14346557343610 -c8_pmix_gapw_xc.inp 1 1e-12 -44.86126204151856 -H2O_allnopaw.inp 1 1e-12 -17.12295202726917 -h2o_dist.inp 1 1e-12 -17.10545419707289 -H2O-gapw-xc.inp 1 1e-12 -17.16011166267486 -H2O-gapw_xc-gth.inp 1 1e-12 -17.16004267682267 -H2O-gapw-gth-pvh.inp 1 1e-12 -17.16011166267486 -H2O_Hnopaw_pp.inp 1 1e-12 -14.68017866233088 -H2O_Onopaw_gop.inp 1 1e-12 -17.10812476573591 -H2O_Onopaw.inp 1 1e-12 -17.10649912839060 -H2O_uniform_efield_GAPW.inp 1 1e-12 -17.16886463280239 -H2S-gapw-gop.inp 1 1e-12 -11.25677948394968 -H2S-gapw-gop-ot.inp 1 1e-12 -11.25781830919806 -H2S-gapw.inp 1 1e-12 -11.26889653806702 -H2S-gapw-ot.inp 1 1e-12 -11.03322842961842 -He2-all.inp 1 1e-12 -5.04694327579292 -He2-all-md.inp 1 1e-12 -5.05329395966616 -HF_all_voronoi.inp 1 1e-12 -24.54186566424670 -HF_gapw_TPSS.inp 1 1e-12 -24.90253989256192 -HF_voronoi.inp 1 1e-12 -24.76676883471983 -H_hf_gapw_forcepaw.inp 1 1e-12 -0.42450556971821 -H_hf_gapw_nopaw_full.inp 1 1e-12 -0.42450556971821 -H_hf_gapw_nopaw.inp 1 1e-12 -0.42450556971821 -Na_atom.inp 1 1e-12 -45.82990212711480 -H2O_constant_extpot_GAPW.inp 1 1e-12 -17.16874448038139 -H2O_gpw_full_gapw.inp 1 1e-12 -17.10712931509009 -H2O_gpw.inp 1 1e-12 -17.10712931509009 -Li-ROKS.inp 1 1e-12 -6.95585820367831 -NO2-ROKS.inp 1 1e-12 -41.76059265519767 -#EOF diff --git a/tests/QS/regtest-gapw_xc/TEST_FILES.toml b/tests/QS/regtest-gapw_xc/TEST_FILES.toml new file mode 100644 index 0000000000..fc80a1639f --- /dev/null +++ b/tests/QS/regtest-gapw_xc/TEST_FILES.toml @@ -0,0 +1,38 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# tests GAPW_XC +"CO.inp" = [{matcher="M001", tol=1e-12, ref=-21.82227244820612}] +"Be_GAPW_XC.inp" = [{matcher="M001", tol=1e-12, ref=-14.04219830494389}] +"c8_gapw_xc.inp" = [{matcher="M001", tol=1e-12, ref=-44.14346557343610}] +"c8_pmix_gapw_xc.inp" = [{matcher="M001", tol=1e-12, ref=-44.86126204151856}] +"H2O_allnopaw.inp" = [{matcher="M001", tol=1e-12, ref=-17.12295202726917}] +"h2o_dist.inp" = [{matcher="M001", tol=1e-12, ref=-17.10545419707289}] +"H2O-gapw-xc.inp" = [{matcher="M001", tol=1e-12, ref=-17.16011166267486}] +"H2O-gapw_xc-gth.inp" = [{matcher="M001", tol=1e-12, ref=-17.16004267682267}] +"H2O-gapw-gth-pvh.inp" = [{matcher="M001", tol=1e-12, ref=-17.16011166267486}] +"H2O_Hnopaw_pp.inp" = [{matcher="M001", tol=1e-12, ref=-14.68017866233088}] +"H2O_Onopaw_gop.inp" = [{matcher="M001", tol=1e-12, ref=-17.10812476573591}] +"H2O_Onopaw.inp" = [{matcher="M001", tol=1e-12, ref=-17.10649912839060}] +"H2O_uniform_efield_GAPW.inp" = [{matcher="M001", tol=1e-12, ref=-17.16886463280239}] +"H2S-gapw-gop.inp" = [{matcher="M001", tol=1e-12, ref=-11.25677948394968}] +"H2S-gapw-gop-ot.inp" = [{matcher="M001", tol=1e-12, ref=-11.25781830919806}] +"H2S-gapw.inp" = [{matcher="M001", tol=1e-12, ref=-11.26889653806702}] +"H2S-gapw-ot.inp" = [{matcher="M001", tol=1e-12, ref=-11.03322842961842}] +"He2-all.inp" = [{matcher="M001", tol=1e-12, ref=-5.04694327579292}] +"He2-all-md.inp" = [{matcher="M001", tol=1e-12, ref=-5.05329395966616}] +"HF_all_voronoi.inp" = [{matcher="M001", tol=1e-12, ref=-24.54186566424670}] +"HF_gapw_TPSS.inp" = [{matcher="M001", tol=1e-12, ref=-24.90253989256192}] +"HF_voronoi.inp" = [{matcher="M001", tol=1e-12, ref=-24.76676883471983}] +"H_hf_gapw_forcepaw.inp" = [{matcher="M001", tol=1e-12, ref=-0.42450556971821}] +"H_hf_gapw_nopaw_full.inp" = [{matcher="M001", tol=1e-12, ref=-0.42450556971821}] +"H_hf_gapw_nopaw.inp" = [{matcher="M001", tol=1e-12, ref=-0.42450556971821}] +"Na_atom.inp" = [{matcher="M001", tol=1e-12, ref=-45.82990212711480}] +"H2O_constant_extpot_GAPW.inp" = [{matcher="M001", tol=1e-12, ref=-17.16874448038139}] +"H2O_gpw_full_gapw.inp" = [{matcher="M001", tol=1e-12, ref=-17.10712931509009}] +"H2O_gpw.inp" = [{matcher="M001", tol=1e-12, ref=-17.10712931509009}] +"Li-ROKS.inp" = [{matcher="M001", tol=1e-12, ref=-6.95585820367831}] +"NO2-ROKS.inp" = [{matcher="M001", tol=1e-12, ref=-41.76059265519767}] +#EOF diff --git a/tests/QS/regtest-gpw-1/TEST_FILES b/tests/QS/regtest-gpw-1/TEST_FILES deleted file mode 100644 index fd58aac19a..0000000000 --- a/tests/QS/regtest-gpw-1/TEST_FILES +++ /dev/null @@ -1,77 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -Ar.inp 1 3e-13 -21.04944231395054 -NO2_lsd.inp 1 5e-14 -41.80953286582599 -#QS -Ar-2.inp 1 3e-13 -21.04944231395055 -Ar-3.inp 1 1e-8 -21.04610861679239 -H2O_tddfpt.inp 0 -H2O-tddfpt-saop.inp 1 1e-13 -17.10443966523756 -Ar-4.inp 1 4e-13 -21.02354170107187 -Ar-5.inp 1 4e-13 -20.99356122928001 -pyridine.inp 1 2e-13 -57.88808976772817 -Ar-12.inp 1 2.0E-14 -20.98454527375586 -# these should in fact have all 'identical' energies -Ar-6.inp 1 2e-13 -63.10192148105194 -Ar-7.inp 1 2e-13 -63.10192148105187 -Ar-8.inp 1 2e-13 -63.10192148105187 -# -Ar-9.inp 1 2e-13 -63.29915444324068 -Ar-10.inp 1 2e-13 -63.29916456439326 -Ar-11.inp 1 2e-13 -63.29916456439327 -# b97grimme and electronic kineitc energy -Ar-13.inp 1 8e-13 -21.19887770475340 -# different pseudo style -K2.inp 1 8e-12 -0.37652979317666 -H2.inp 1 2e-14 -1.06345574964568 -# printing of structure data -H2O-geoopt.inp 1 8e-14 -17.15265559026891 -H2O-fixed.inp 1 4e-14 -17.15247383327702 -h2o_dip_berry.inp 17 1.0E-14 2.9164630 -h2o_dip_iso.inp 17 1.0E-14 2.8853975 -#pre-processor -H2-inpp.inp 0 -# vdW correction -vdW_PP_GRIMME.inp 33 1.0E-14 -0.00291071418172 -# core_ppl on grid -core_pp_1.inp 1 8e-14 -17.06757316686475 -core_pp_2.inp 1 3e-14 -16.52445511182576 -# vdW correction -vdW_PP_GRIMME_p1.inp 33 1.0E-14 -0.00136518419307 -vdW_PP_GRIMME_p2.inp 33 1.0E-14 -0.03685997321302 -# finer xc grids -Ar-fine-1.inp 1 4e-14 -21.10344502369165 -# a basis none first kind -H2O-none.inp 1 3e-14 -17.64549062000253 -# Test printing of sparse matrices without headers -H2O-noheader.inp 1 3e-14 -17.64549062000253 -# extended pseudopotentials -h4.t1.inp 1 4e-14 -2.09271001057907 -h4.t2.inp 1 2e-13 -1.16908577343929 -h4.t3.inp 1 9e-14 -2.02728809228922 -h4.t4.inp 1 6e-14 2.20545334174384 -h4.t5.inp 1 4e-14 -2.09271001057907 -h2.t1.inp 1 9e-14 -1.13667556232085 -h2.t2.inp 1 5e-14 -1.13667556232085 -# EV93 xc functional -Li2-0-SCF-PBE.inp 53 2e-14 -3.49794779473645 -Li2-1-nSCF-EV.inp 53 4e-14 -3.56444711606754 -Li2-2-nSCF-EV93.inp 53 1.0E-14 -3.88884912686047 -Li2-3-nSCF-EV93.inp 52 1.0E-14 0.054496680776 -Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128993904859 -# debug -Ne_debug.inp 1 1e-13 -34.33457110264323 -# ghost md -ghost_md.inp 1 1.0E-14 0 -# -hf.inp 1 1.0E-10 -19.51410572400417 -# -He_PBE.inp 1 1.0E-13 -1.14398524502663 -# -h2q.inp 1 1.0E-10 -0.76162210587786 -# Mol Dipole Voronoi -moldip_voronoi.inp 1 1.0E-10 -41.88176215391840 -#EOF diff --git a/tests/QS/regtest-gpw-1/TEST_FILES.toml b/tests/QS/regtest-gpw-1/TEST_FILES.toml new file mode 100644 index 0000000000..a302156dac --- /dev/null +++ b/tests/QS/regtest-gpw-1/TEST_FILES.toml @@ -0,0 +1,77 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"Ar.inp" = [{matcher="M001", tol=3e-13, ref=-21.04944231395054}] +"NO2_lsd.inp" = [{matcher="M001", tol=5e-14, ref=-41.80953286582599}] +#QS +"Ar-2.inp" = [{matcher="M001", tol=3e-13, ref=-21.04944231395055}] +"Ar-3.inp" = [{matcher="M001", tol=1e-8, ref=-21.04610861679239}] +"H2O_tddfpt.inp" = [] +"H2O-tddfpt-saop.inp" = [{matcher="M001", tol=1e-13, ref=-17.10443966523756}] +"Ar-4.inp" = [{matcher="M001", tol=4e-13, ref=-21.02354170107187}] +"Ar-5.inp" = [{matcher="M001", tol=4e-13, ref=-20.99356122928001}] +"pyridine.inp" = [{matcher="M001", tol=2e-13, ref=-57.88808976772817}] +"Ar-12.inp" = [{matcher="M001", tol=2.0E-14, ref=-20.98454527375586}] +# these should in fact have all 'identical' energies +"Ar-6.inp" = [{matcher="M001", tol=2e-13, ref=-63.10192148105194}] +"Ar-7.inp" = [{matcher="M001", tol=2e-13, ref=-63.10192148105187}] +"Ar-8.inp" = [{matcher="M001", tol=2e-13, ref=-63.10192148105187}] +# +"Ar-9.inp" = [{matcher="M001", tol=2e-13, ref=-63.29915444324068}] +"Ar-10.inp" = [{matcher="M001", tol=2e-13, ref=-63.29916456439326}] +"Ar-11.inp" = [{matcher="M001", tol=2e-13, ref=-63.29916456439327}] +# b97grimme and electronic kineitc energy +"Ar-13.inp" = [{matcher="M001", tol=8e-13, ref=-21.19887770475340}] +# different pseudo style +"K2.inp" = [{matcher="M001", tol=8e-12, ref=-0.37652979317666}] +"H2.inp" = [{matcher="M001", tol=2e-14, ref=-1.06345574964568}] +# printing of structure data +"H2O-geoopt.inp" = [{matcher="M001", tol=8e-14, ref=-17.15265559026891}] +"H2O-fixed.inp" = [{matcher="M001", tol=4e-14, ref=-17.15247383327702}] +"h2o_dip_berry.inp" = [{matcher="M017", tol=1.0E-14, ref=2.9164630}] +"h2o_dip_iso.inp" = [{matcher="M017", tol=1.0E-14, ref=2.8853975}] +#pre-processor +"H2-inpp.inp" = [] +# vdW correction +"vdW_PP_GRIMME.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00291071418172}] +# core_ppl on grid +"core_pp_1.inp" = [{matcher="M001", tol=8e-14, ref=-17.06757316686475}] +"core_pp_2.inp" = [{matcher="M001", tol=3e-14, ref=-16.52445511182576}] +# vdW correction +"vdW_PP_GRIMME_p1.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00136518419307}] +"vdW_PP_GRIMME_p2.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.03685997321302}] +# finer xc grids +"Ar-fine-1.inp" = [{matcher="M001", tol=4e-14, ref=-21.10344502369165}] +# a basis none first kind +"H2O-none.inp" = [{matcher="M001", tol=3e-14, ref=-17.64549062000253}] +# Test printing of sparse matrices without headers +"H2O-noheader.inp" = [{matcher="M001", tol=3e-14, ref=-17.64549062000253}] +# extended pseudopotentials +"h4.t1.inp" = [{matcher="M001", tol=4e-14, ref=-2.09271001057907}] +"h4.t2.inp" = [{matcher="M001", tol=2e-13, ref=-1.16908577343929}] +"h4.t3.inp" = [{matcher="M001", tol=9e-14, ref=-2.02728809228922}] +"h4.t4.inp" = [{matcher="M001", tol=6e-14, ref=2.20545334174384}] +"h4.t5.inp" = [{matcher="M001", tol=4e-14, ref=-2.09271001057907}] +"h2.t1.inp" = [{matcher="M001", tol=9e-14, ref=-1.13667556232085}] +"h2.t2.inp" = [{matcher="M001", tol=5e-14, ref=-1.13667556232085}] +# EV93 xc functional +"Li2-0-SCF-PBE.inp" = [{matcher="M053", tol=2e-14, ref=-3.49794779473645}] +"Li2-1-nSCF-EV.inp" = [{matcher="M053", tol=4e-14, ref=-3.56444711606754}] +"Li2-2-nSCF-EV93.inp" = [{matcher="M053", tol=1.0E-14, ref=-3.88884912686047}] +"Li2-3-nSCF-EV93.inp" = [{matcher="M052", tol=1.0E-14, ref=0.054496680776}] +"Li2-4-nSCF-EV93.inp" = [{matcher="M048", tol=1.0E-14, ref=-0.128993904859}] +# debug +"Ne_debug.inp" = [{matcher="M001", tol=1e-13, ref=-34.33457110264323}] +# ghost md +"ghost_md.inp" = [{matcher="M001", tol=1.0E-14, ref=0}] +# +"hf.inp" = [{matcher="M001", tol=1.0E-10, ref=-19.51410572400417}] +# +"He_PBE.inp" = [{matcher="M001", tol=1.0E-13, ref=-1.14398524502663}] +# +"h2q.inp" = [{matcher="M001", tol=1.0E-10, ref=-0.76162210587786}] +# Mol Dipole Voronoi +"moldip_voronoi.inp" = [{matcher="M001", tol=1.0E-10, ref=-41.88176215391840}] +#EOF diff --git a/tests/QS/regtest-gpw-2-1/TEST_FILES b/tests/QS/regtest-gpw-2-1/TEST_FILES deleted file mode 100644 index 6314dd9891..0000000000 --- a/tests/QS/regtest-gpw-2-1/TEST_FILES +++ /dev/null @@ -1,20 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -#normal mode analysis -H2-vib.inp 8 9e-06 3855.5249239999998 -H2-vib_tc.inp 62 2e-05 -5.75148845 -N2_raman.inp 8 1e-05 2662.743559 -# test thermostats -H2O-2.inp 1 3e-14 -17.14619644944913 -H2O-3.inp 1 4e-14 -17.14553123442895 -H2O-4.inp 1 3e-14 -17.14677584577026 -# core ham bug -ZrO.inp 1 5e-14 -62.20561057734427 -# new xc routines -Ar-12.inp 1 3e-13 -21.042519995759061 -Ar-13.inp 1 8e-13 -21.12624107439710 -# Metadynamics and restart of metadynamics -#EOF diff --git a/tests/QS/regtest-gpw-2-1/TEST_FILES.toml b/tests/QS/regtest-gpw-2-1/TEST_FILES.toml new file mode 100644 index 0000000000..fe46b17a6e --- /dev/null +++ b/tests/QS/regtest-gpw-2-1/TEST_FILES.toml @@ -0,0 +1,20 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +#normal mode analysis +"H2-vib.inp" = [{matcher="M008", tol=9e-06, ref=3855.5249239999998}] +"H2-vib_tc.inp" = [{matcher="M062", tol=2e-05, ref=-5.75148845}] +"N2_raman.inp" = [{matcher="M008", tol=1e-05, ref=2662.743559}] +# test thermostats +"H2O-2.inp" = [{matcher="M001", tol=3e-14, ref=-17.14619644944913}] +"H2O-3.inp" = [{matcher="M001", tol=4e-14, ref=-17.14553123442895}] +"H2O-4.inp" = [{matcher="M001", tol=3e-14, ref=-17.14677584577026}] +# core ham bug +"ZrO.inp" = [{matcher="M001", tol=5e-14, ref=-62.20561057734427}] +# new xc routines +"Ar-12.inp" = [{matcher="M001", tol=3e-13, ref=-21.042519995759061}] +"Ar-13.inp" = [{matcher="M001", tol=8e-13, ref=-21.12624107439710}] +# Metadynamics and restart of metadynamics +#EOF diff --git a/tests/QS/regtest-gpw-2-2/TEST_FILES b/tests/QS/regtest-gpw-2-2/TEST_FILES deleted file mode 100644 index 29cad6b059..0000000000 --- a/tests/QS/regtest-gpw-2-2/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -H2O-meta_kinds.inp 1 4e-14 -17.16166674842984 -H2O-meta.inp 1 2e-14 -17.16168353866058 -H2O-meta_res0.inp 1 4e-14 -17.16173774136890 -H2O-meta_res1.inp 1 3e-14 -17.16200759021129 -H2O-meta_res2.inp 1 1.0E-14 -17.16019189141385 -H2O-meta_res3.inp 1 3e-14 -17.16211383662706 -# tpss -H2O-tpss.inp 1 2e-13 -34.47564039700952 -# tpss new input -H2O-tpss_new.inp 1 2e-13 -34.47564039700952 -# farming -farming.inp 0 -#more checking on metadynamics RESTART -H2O-meta_coord.inp 2 1.0E-14 -0.171568202245E+02 -H2O-meta_coord_1.inp 2 1.0E-14 -0.171612333222E+02 -H2O-meta_coord_2.inp 2 1.0E-14 -0.171568200698E+02 -#dimer with nested IO iteration levels -#EOF diff --git a/tests/QS/regtest-gpw-2-2/TEST_FILES.toml b/tests/QS/regtest-gpw-2-2/TEST_FILES.toml new file mode 100644 index 0000000000..0a75ef466c --- /dev/null +++ b/tests/QS/regtest-gpw-2-2/TEST_FILES.toml @@ -0,0 +1,18 @@ +"H2O-meta_kinds.inp" = [{matcher="M001", tol=4e-14, ref=-17.16166674842984}] +"H2O-meta.inp" = [{matcher="M001", tol=2e-14, ref=-17.16168353866058}] +"H2O-meta_res0.inp" = [{matcher="M001", tol=4e-14, ref=-17.16173774136890}] +"H2O-meta_res1.inp" = [{matcher="M001", tol=3e-14, ref=-17.16200759021129}] +"H2O-meta_res2.inp" = [{matcher="M001", tol=1.0E-14, ref=-17.16019189141385}] +"H2O-meta_res3.inp" = [{matcher="M001", tol=3e-14, ref=-17.16211383662706}] +# tpss +"H2O-tpss.inp" = [{matcher="M001", tol=2e-13, ref=-34.47564039700952}] +# tpss new input +"H2O-tpss_new.inp" = [{matcher="M001", tol=2e-13, ref=-34.47564039700952}] +# farming +"farming.inp" = [] +#more checking on metadynamics RESTART +"H2O-meta_coord.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.171568202245E+02}] +"H2O-meta_coord_1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.171612333222E+02}] +"H2O-meta_coord_2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.171568200698E+02}] +#dimer with nested IO iteration levels +#EOF diff --git a/tests/QS/regtest-gpw-2-3/TEST_FILES b/tests/QS/regtest-gpw-2-3/TEST_FILES deleted file mode 100644 index 2a97858555..0000000000 --- a/tests/QS/regtest-gpw-2-3/TEST_FILES +++ /dev/null @@ -1,23 +0,0 @@ -hcn_ts.inp 7 1e-09 -0.5846764182 -hcn_ts_r.inp 7 1e-07 0.084182408 -hcn_ts_kdimer.inp 7 1e-07 -0.0006648450 -# dimer method with fixed atom constraints -hcn_ts_fix_e.inp 7 2e-06 -0.0641024915 -hcn_ts_fix_x.inp 63 1e-14 1.2200000000 -hcn_ts_fix_y.inp 64 1e-14 -0.0003000000 -hcn_ts_fix_z.inp 65 1e-14 0.0000000000 -# chain of two coordination numbers -hcn_md.inp 1 6e-14 -16.50121471895406 -hcn_meta_coord.inp 1 6e-14 -16.65113632013810 -hcn_meta_chaincoord.inp 1 2e-13 -16.64019903493714 -hcn_meta_chaincoord_kind.inp 1 2e-13 -16.64019903493714 -# Population colvar -H2O_meta_pop.inp 1 5e-08 -17.155197480118499 -# Metadynamics with langevin on COLVAR -H2O_meta_langevin.inp 1 2e-07 -17.16840571384963 -#gyration radius -Au13ico_mtd.inp 1 5e-13 -433.32355790139007 -# rmsd AB -Au12_rmsd_AB_mtd.inp 1 3e-11 -397.79481882168199 -Au12_rmsd_A_mtd.inp 1 2e-11 -397.77606999996829 -#EOF diff --git a/tests/QS/regtest-gpw-2-3/TEST_FILES.toml b/tests/QS/regtest-gpw-2-3/TEST_FILES.toml new file mode 100644 index 0000000000..6336d6889c --- /dev/null +++ b/tests/QS/regtest-gpw-2-3/TEST_FILES.toml @@ -0,0 +1,23 @@ +"hcn_ts.inp" = [{matcher="M007", tol=1e-09, ref=-0.5846764182}] +"hcn_ts_r.inp" = [{matcher="M007", tol=1e-07, ref=0.084182408}] +"hcn_ts_kdimer.inp" = [{matcher="M007", tol=1e-07, ref=-0.0006648450}] +# dimer method with fixed atom constraints +"hcn_ts_fix_e.inp" = [{matcher="M007", tol=2e-06, ref=-0.0641024915}] +"hcn_ts_fix_x.inp" = [{matcher="M063", tol=1e-14, ref=1.2200000000}] +"hcn_ts_fix_y.inp" = [{matcher="M064", tol=1e-14, ref=-0.0003000000}] +"hcn_ts_fix_z.inp" = [{matcher="M065", tol=1e-14, ref=0.0000000000}] +# chain of two coordination numbers +"hcn_md.inp" = [{matcher="M001", tol=6e-14, ref=-16.50121471895406}] +"hcn_meta_coord.inp" = [{matcher="M001", tol=6e-14, ref=-16.65113632013810}] +"hcn_meta_chaincoord.inp" = [{matcher="M001", tol=2e-13, ref=-16.64019903493714}] +"hcn_meta_chaincoord_kind.inp" = [{matcher="M001", tol=2e-13, ref=-16.64019903493714}] +# Population colvar +"H2O_meta_pop.inp" = [{matcher="M001", tol=5e-08, ref=-17.155197480118499}] +# Metadynamics with langevin on COLVAR +"H2O_meta_langevin.inp" = [{matcher="M001", tol=2e-07, ref=-17.16840571384963}] +#gyration radius +"Au13ico_mtd.inp" = [{matcher="M001", tol=5e-13, ref=-433.32355790139007}] +# rmsd AB +"Au12_rmsd_AB_mtd.inp" = [{matcher="M001", tol=3e-11, ref=-397.79481882168199}] +"Au12_rmsd_A_mtd.inp" = [{matcher="M001", tol=2e-11, ref=-397.77606999996829}] +#EOF diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES deleted file mode 100644 index 185747345e..0000000000 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ /dev/null @@ -1,70 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# Martyna-Tuckerman 3D -H+.inp 1 3e-11 0.018426233707780001 -H+.TI.inp 1 3e-11 0.018426233707780001 -He2H-.inp 1 3e-08 -0.64219584186817003 -# Bloechl decoupling technique -H+-bloechl.inp 1 6e-11 0.018423285333850001 -He2H-bloechl-md.inp 1 2e-05 -0.53855807719486004 -He2H-bloechl.inp 1 9e-12 -0.33998448719952001 -H2O-bloechl.inp 1 2e-13 -17.15579833528768 -H2O-bloechl-Spl.inp 1 3e-13 -17.15578542650509 -H2O-bloechl-restraint.inp 1 3e-12 -17.14839328266115 -# S**2 -CN.inp 4 1.0E-14 0.751382 -# testing of distributed rs grids -rsgrid-dist-1.inp 1 3e-11 -1.71460241038275 -#BSSE -2H2O_bsse.inp 5 1.0E-14 -0.000221 -2H2O_bsse_r.inp 5 1.0E-14 -0.000221 -# This file is created from the previous run.. -#H2O-1_3.restart 5 -3H2O_bsse.inp 5 1.0E-14 -1.271011 -3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.271011 -OH-H2O-bsse.inp 5 1.0E-14 -0.112213 -# Langevin dynamics -H2O-langevin-1.inp 1 2e-14 -17.14549194468292 -H2O-langevin-2.inp 1 1.0E-14 -17.14566019286764 -#Ref grid -H2O-ref-1.inp 1 2e-14 -17.14023455320299 -H2O-ref-2.inp 1 3e-14 -17.14023455845739 -# All-to-all single communication in parallel runs -H2O-ata.inp 1 2e-08 -17.14619639410385 -# Lowdin charges -CN-lowdin.inp 41 1.0E-14 1.000000 -# High-spin restricted open Kohn-Sham -H-ROKS.inp 1 4e-14 -0.47437344093798 -N-ROKS.inp 1 2e-13 -9.72861898224368 -O2-ROKS.inp 1 1.0E-14 -31.86289250218324 -# Onsager Model -H+solv1.inp 1 3e-12 -0.10460403923644 -H2O-solv.inp 1 2e-12 -14.76967241543246 -H2O-solv2.inp 1 2e-12 -14.76967241543246 -#XC_FUN NONE -H2O-xc_none.inp 1 5e-14 -13.34544293762806 -# ghost atom dynamics -dynamics.inp 1 8e-09 -15.53408184176079 -# RESP charges -CH3OH.inp 0 -# distributed non-ortho grids -rsgrid-dist-2.inp 1 3e-14 -17.15330028606829 -# also write wavefunctions -rsgrid-dist-3.inp 1 1e-13 -16.47649111001175 -# ghost atom dynamics at high cutoff highlights problems -dynamics-2.inp 1 2e-13 -17.19699427513456 -ghost_overlap.inp 1 7e-14 -17.10554013359490 -ghost_overlap_vdw.inp 1 7e-14 -17.10561530430219 -# Population analyses -NO2-mulliken.inp 41 1.0E-14 1.000000 -NO2-lowdin.inp 41 1.0E-14 1.000000 -# Test the new option relax_multiplicity -O2-UKS-GPW-relax_multip.inp 1 5.0E-14 -31.86509210053504 -H2O-UKS-GPW-relax_multip.inp 1 1e-13 -17.15478069242800 -O2-UKS-OTdiag-relax_multip.inp 1 5e-14 -31.86509209577858 -# Test reading LnPP2 -CeO2.inp 1 1e-12 -64.41562845141048 -#EOF diff --git a/tests/QS/regtest-gpw-3/TEST_FILES.toml b/tests/QS/regtest-gpw-3/TEST_FILES.toml new file mode 100644 index 0000000000..420ece7bc9 --- /dev/null +++ b/tests/QS/regtest-gpw-3/TEST_FILES.toml @@ -0,0 +1,70 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# Martyna-Tuckerman 3D +"H+.inp" = [{matcher="M001", tol=3e-11, ref=0.018426233707780001}] +"H+.TI.inp" = [{matcher="M001", tol=3e-11, ref=0.018426233707780001}] +"He2H-.inp" = [{matcher="M001", tol=3e-08, ref=-0.64219584186817003}] +# Bloechl decoupling technique +"H+-bloechl.inp" = [{matcher="M001", tol=6e-11, ref=0.018423285333850001}] +"He2H-bloechl-md.inp" = [{matcher="M001", tol=2e-05, ref=-0.53855807719486004}] +"He2H-bloechl.inp" = [{matcher="M001", tol=9e-12, ref=-0.33998448719952001}] +"H2O-bloechl.inp" = [{matcher="M001", tol=2e-13, ref=-17.15579833528768}] +"H2O-bloechl-Spl.inp" = [{matcher="M001", tol=3e-13, ref=-17.15578542650509}] +"H2O-bloechl-restraint.inp" = [{matcher="M001", tol=3e-12, ref=-17.14839328266115}] +# S**2 +"CN.inp" = [{matcher="M004", tol=1.0E-14, ref=0.751382}] +# testing of distributed rs grids +"rsgrid-dist-1.inp" = [{matcher="M001", tol=3e-11, ref=-1.71460241038275}] +#BSSE +"2H2O_bsse.inp" = [{matcher="M005", tol=1.0E-14, ref=-0.000221}] +"2H2O_bsse_r.inp" = [{matcher="M005", tol=1.0E-14, ref=-0.000221}] +# This file is created from the previous run.. +#H2O-1_3.restart 5 +"3H2O_bsse.inp" = [{matcher="M005", tol=1.0E-14, ref=-1.271011}] +"3H2O_bsse_multi_LIST.inp" = [{matcher="M005", tol=1.0E-14, ref=-1.271011}] +"OH-H2O-bsse.inp" = [{matcher="M005", tol=1.0E-14, ref=-0.112213}] +# Langevin dynamics +"H2O-langevin-1.inp" = [{matcher="M001", tol=2e-14, ref=-17.14549194468292}] +"H2O-langevin-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-17.14566019286764}] +#Ref grid +"H2O-ref-1.inp" = [{matcher="M001", tol=2e-14, ref=-17.14023455320299}] +"H2O-ref-2.inp" = [{matcher="M001", tol=3e-14, ref=-17.14023455845739}] +# All-to-all single communication in parallel runs +"H2O-ata.inp" = [{matcher="M001", tol=2e-08, ref=-17.14619639410385}] +# Lowdin charges +"CN-lowdin.inp" = [{matcher="M041", tol=1.0E-14, ref=1.000000}] +# High-spin restricted open Kohn-Sham +"H-ROKS.inp" = [{matcher="M001", tol=4e-14, ref=-0.47437344093798}] +"N-ROKS.inp" = [{matcher="M001", tol=2e-13, ref=-9.72861898224368}] +"O2-ROKS.inp" = [{matcher="M001", tol=1.0E-14, ref=-31.86289250218324}] +# Onsager Model +"H+solv1.inp" = [{matcher="M001", tol=3e-12, ref=-0.10460403923644}] +"H2O-solv.inp" = [{matcher="M001", tol=2e-12, ref=-14.76967241543246}] +"H2O-solv2.inp" = [{matcher="M001", tol=2e-12, ref=-14.76967241543246}] +#XC_FUN NONE +"H2O-xc_none.inp" = [{matcher="M001", tol=5e-14, ref=-13.34544293762806}] +# ghost atom dynamics +"dynamics.inp" = [{matcher="M001", tol=8e-09, ref=-15.53408184176079}] +# RESP charges +"CH3OH.inp" = [] +# distributed non-ortho grids +"rsgrid-dist-2.inp" = [{matcher="M001", tol=3e-14, ref=-17.15330028606829}] +# also write wavefunctions +"rsgrid-dist-3.inp" = [{matcher="M001", tol=1e-13, ref=-16.47649111001175}] +# ghost atom dynamics at high cutoff highlights problems +"dynamics-2.inp" = [{matcher="M001", tol=2e-13, ref=-17.19699427513456}] +"ghost_overlap.inp" = [{matcher="M001", tol=7e-14, ref=-17.10554013359490}] +"ghost_overlap_vdw.inp" = [{matcher="M001", tol=7e-14, ref=-17.10561530430219}] +# Population analyses +"NO2-mulliken.inp" = [{matcher="M041", tol=1.0E-14, ref=1.000000}] +"NO2-lowdin.inp" = [{matcher="M041", tol=1.0E-14, ref=1.000000}] +# Test the new option relax_multiplicity +"O2-UKS-GPW-relax_multip.inp" = [{matcher="M001", tol=5.0E-14, ref=-31.86509210053504}] +"H2O-UKS-GPW-relax_multip.inp" = [{matcher="M001", tol=1e-13, ref=-17.15478069242800}] +"O2-UKS-OTdiag-relax_multip.inp" = [{matcher="M001", tol=5e-14, ref=-31.86509209577858}] +# Test reading LnPP2 +"CeO2.inp" = [{matcher="M001", tol=1e-12, ref=-64.41562845141048}] +#EOF diff --git a/tests/QS/regtest-gpw-4/TEST_FILES b/tests/QS/regtest-gpw-4/TEST_FILES deleted file mode 100644 index a9f2553e45..0000000000 --- a/tests/QS/regtest-gpw-4/TEST_FILES +++ /dev/null @@ -1,77 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# isokinetic ensemble -H2O-5.inp 1 2e-14 -17.14546535886802 -# the added_MOs keyword -H2O-6.inp 1 2e-14 -17.14603641519601 -# tests BFGS and LBFGS and CG -H2-geo-1.inp 1 3e-11 -0.58531808517407002 -H2-geo-2.inp 1 2e-14 -1.12365243716354 -H2-geo-3.inp 1 4e-14 -1.12364549811055 -H2-geo-4.inp 1 8e-13 -1.09108573600833 -H2-geo-5.inp 1 1E-11 -1.15154865139492 -# some problems with CU -Cu.inp 1 5.0E-14 -64.51883502594850 -# test derivatives and keywords -H2O-debug-1.inp 1 3e-14 -8.12084591824419 -H2O-debug-2.inp 1 1.0E-14 -16.00183627257292 -H2O-debug-3.inp 1 4e-14 -15.74262975093193 -H2O-debug-4.inp 1 4e-14 -15.74262975093193 -H2O-debug-5.inp 86 4e-10 -0.535129866059 -H2O-debug-6.inp 86 4e-10 -0.535125994114 -H2O-debug-7.inp 1 4e-12 -34.01122049558151 -H2O-debug-8.inp 86 4e-10 -0.482971230807 -# new colvar -C2H4-meta.inp 1 7e-14 -14.34735860769572 -# improved atomic_kind -test-pdb.inp 1 4e-12 -115.77996962516318 -# Spin density DDAP charges -H2O+SC.inp 0 -# spin restraint -spin_restraint.inp 1 9e-11 -4.6386880246752602 -#New grouping colvar -H2O-meta_g.inp 1 2e-14 -17.16168353866058 -#Colvar for hydronium -H2O-meta_hydro.inp 1 1e-12 -77.65379785769734 -#NPT ensemble with QS -H2O-7.inp 1 3e-14 -17.14737299451047 -#test wavelet based poisson solver for different boundary conditions -H2O_wavelet_free.inp 1 2e-13 -16.59417144640717 -H2O_wavelet_free2.inp 1 4e-13 -16.58217277110943 -H2O_wavelet_XZ.inp 1 3e-14 -16.58705134722980 -#function to compute splined values - distributed grids -NO2-EFG-1.inp 19 7e-09 0.2895206349779316 -H2O-8.inp 1 6e-13 -16.99998002342145 -H2O-9.inp 1 5e-13 -17.16151288984377 -# a system with a very small (1x1) KS matrix -H.inp 1 2e-13 -0.40345508311902 -# one (ghost) atom has no basis set associated -basis_none_1.inp 1 3e-12 -17.10569678759877 -basis_none_2.inp 1 2e-12 -17.11076726695875 -# cell opt with a restart -cell-1.inp 7 1.0E-14 -21.0495583581 -cell-2.inp 7 1.0E-14 -21.0496558677 -#multiple ddapc restraints -He3_multi_ddapc.inp 1 3e-09 -7.33496694404064 -#many added MOS with LSD -N.inp 1 2e-13 -9.66927782045851 -N_notfixedMM.inp 1 2e-13 -9.66080047890004 -#new diagonalization -h2o-otdiag.inp 1 8e-13 -17.09951347030708 -h2o-diag.inp 1 6e-14 -16.10105776251690 -h2o-diag-sub.inp 1 6e-14 -17.10796281427774 -h2o-otdiag-lsd.inp 1 1E-13 -12.43939517338400 -#external electrostatic field -H2O-extpot.inp 11 2e-12 -17.140002715561561 -H-extpot.inp 11 1e-12 0.367583149161544 -H2O-analytic_vee.inp 11 3e-12 -17.165089831918642 -H2O-read_cube.inp 11 3e-12 -17.165069594404645 -# welltempered metadynamics -2H2O_meta_welltemp.inp 1 8e-14 -34.16302155139748 -ND3_meta_welltemp.inp 1 2e-14 -11.80921591725154 -# gapw + npt -H2O-gapw.inp 1 3e-14 -17.138804316237351 -#EOF diff --git a/tests/QS/regtest-gpw-4/TEST_FILES.toml b/tests/QS/regtest-gpw-4/TEST_FILES.toml new file mode 100644 index 0000000000..00211014f8 --- /dev/null +++ b/tests/QS/regtest-gpw-4/TEST_FILES.toml @@ -0,0 +1,77 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# isokinetic ensemble +"H2O-5.inp" = [{matcher="M001", tol=2e-14, ref=-17.14546535886802}] +# the added_MOs keyword +"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +# tests BFGS and LBFGS and CG +"H2-geo-1.inp" = [{matcher="M001", tol=3e-11, ref=-0.58531808517407002}] +"H2-geo-2.inp" = [{matcher="M001", tol=2e-14, ref=-1.12365243716354}] +"H2-geo-3.inp" = [{matcher="M001", tol=4e-14, ref=-1.12364549811055}] +"H2-geo-4.inp" = [{matcher="M001", tol=8e-13, ref=-1.09108573600833}] +"H2-geo-5.inp" = [{matcher="M001", tol=1E-11, ref=-1.15154865139492}] +# some problems with CU +"Cu.inp" = [{matcher="M001", tol=5.0E-14, ref=-64.51883502594850}] +# test derivatives and keywords +"H2O-debug-1.inp" = [{matcher="M001", tol=3e-14, ref=-8.12084591824419}] +"H2O-debug-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-16.00183627257292}] +"H2O-debug-3.inp" = [{matcher="M001", tol=4e-14, ref=-15.74262975093193}] +"H2O-debug-4.inp" = [{matcher="M001", tol=4e-14, ref=-15.74262975093193}] +"H2O-debug-5.inp" = [{matcher="M086", tol=4e-10, ref=-0.535129866059}] +"H2O-debug-6.inp" = [{matcher="M086", tol=4e-10, ref=-0.535125994114}] +"H2O-debug-7.inp" = [{matcher="M001", tol=4e-12, ref=-34.01122049558151}] +"H2O-debug-8.inp" = [{matcher="M086", tol=4e-10, ref=-0.482971230807}] +# new colvar +"C2H4-meta.inp" = [{matcher="M001", tol=7e-14, ref=-14.34735860769572}] +# improved atomic_kind +"test-pdb.inp" = [{matcher="M001", tol=4e-12, ref=-115.77996962516318}] +# Spin density DDAP charges +"H2O+SC.inp" = [] +# spin restraint +"spin_restraint.inp" = [{matcher="M001", tol=9e-11, ref=-4.6386880246752602}] +#New grouping colvar +"H2O-meta_g.inp" = [{matcher="M001", tol=2e-14, ref=-17.16168353866058}] +#Colvar for hydronium +"H2O-meta_hydro.inp" = [{matcher="M001", tol=1e-12, ref=-77.65379785769734}] +#NPT ensemble with QS +"H2O-7.inp" = [{matcher="M001", tol=3e-14, ref=-17.14737299451047}] +#test wavelet based poisson solver for different boundary conditions +"H2O_wavelet_free.inp" = [{matcher="M001", tol=2e-13, ref=-16.59417144640717}] +"H2O_wavelet_free2.inp" = [{matcher="M001", tol=4e-13, ref=-16.58217277110943}] +"H2O_wavelet_XZ.inp" = [{matcher="M001", tol=3e-14, ref=-16.58705134722980}] +#function to compute splined values - distributed grids +"NO2-EFG-1.inp" = [{matcher="M019", tol=7e-09, ref=0.2895206349779316}] +"H2O-8.inp" = [{matcher="M001", tol=6e-13, ref=-16.99998002342145}] +"H2O-9.inp" = [{matcher="M001", tol=5e-13, ref=-17.16151288984377}] +# a system with a very small (1x1) KS matrix +"H.inp" = [{matcher="M001", tol=2e-13, ref=-0.40345508311902}] +# one (ghost) atom has no basis set associated +"basis_none_1.inp" = [{matcher="M001", tol=3e-12, ref=-17.10569678759877}] +"basis_none_2.inp" = [{matcher="M001", tol=2e-12, ref=-17.11076726695875}] +# cell opt with a restart +"cell-1.inp" = [{matcher="M007", tol=1.0E-14, ref=-21.0495583581}] +"cell-2.inp" = [{matcher="M007", tol=1.0E-14, ref=-21.0496558677}] +#multiple ddapc restraints +"He3_multi_ddapc.inp" = [{matcher="M001", tol=3e-09, ref=-7.33496694404064}] +#many added MOS with LSD +"N.inp" = [{matcher="M001", tol=2e-13, ref=-9.66927782045851}] +"N_notfixedMM.inp" = [{matcher="M001", tol=2e-13, ref=-9.66080047890004}] +#new diagonalization +"h2o-otdiag.inp" = [{matcher="M001", tol=8e-13, ref=-17.09951347030708}] +"h2o-diag.inp" = [{matcher="M001", tol=6e-14, ref=-16.10105776251690}] +"h2o-diag-sub.inp" = [{matcher="M001", tol=6e-14, ref=-17.10796281427774}] +"h2o-otdiag-lsd.inp" = [{matcher="M001", tol=1E-13, ref=-12.43939517338400}] +#external electrostatic field +"H2O-extpot.inp" = [{matcher="M011", tol=2e-12, ref=-17.140002715561561}] +"H-extpot.inp" = [{matcher="M011", tol=1e-12, ref=0.367583149161544}] +"H2O-analytic_vee.inp" = [{matcher="M011", tol=3e-12, ref=-17.165089831918642}] +"H2O-read_cube.inp" = [{matcher="M011", tol=3e-12, ref=-17.165069594404645}] +# welltempered metadynamics +"2H2O_meta_welltemp.inp" = [{matcher="M001", tol=8e-14, ref=-34.16302155139748}] +"ND3_meta_welltemp.inp" = [{matcher="M001", tol=2e-14, ref=-11.80921591725154}] +# gapw + npt +"H2O-gapw.inp" = [{matcher="M001", tol=3e-14, ref=-17.138804316237351}] +#EOF diff --git a/tests/QS/regtest-gpw-5/TEST_FILES b/tests/QS/regtest-gpw-5/TEST_FILES deleted file mode 100644 index 0df6bda010..0000000000 --- a/tests/QS/regtest-gpw-5/TEST_FILES +++ /dev/null @@ -1,30 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# mixing procedures nr. 1 -si8_pmix.inp 1 7e-14 -31.29234300650718 -si8_kerker.inp 1 1e-13 -31.15224294859119 -si8_pulay.inp 1 2e-13 -31.16058546019718 -si8_broy.inp 1 7e-14 -31.14863007620936 -si8_pulay_md.inp 1 4e-11 -31.16216174849309 -si8_pulay_skip.inp 1 5e-14 -31.16145405092692 -# cholesky methods -si8_pulay_reduce.inp 1 2e-13 -31.16058546019707 -si8_pulay_restore.inp 1 2e-13 -31.16058546019718 -si8_pulay_inverse.inp 1 2e-13 -31.16058546019690 -si8_pulay_inv_dbcsr.inp 1 3e-13 -31.16058546019509 -si8_pulay_off.inp 1 7e-13 -31.16058546128284 -# -si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296986724 -si8_pulay_mocubes.inp 1 5e-13 -31.16058546019718 -# -si7c_kerker_test4.inp 1 5e-13 -32.89224024014218 -si7c_kerker_test4_nopmix.inp 1 5e-13 -32.96309487122836 -si7c_pulay_gapw.inp 1 5e-13 -32.83223837803978 -si7c_broy_gapw.inp 1 5e-13 -32.75458171207599 -si7c_broy_gapw_a04_atomic.inp 1 5e-13 -32.84004749683221 -si7c_broy_gapw_a04_restart.inp 1 5e-13 -32.70494373739007 -si7c_broy_gapw_a04_nopmix.inp 1 5e-13 -32.84202168873963 -#EOF diff --git a/tests/QS/regtest-gpw-5/TEST_FILES.toml b/tests/QS/regtest-gpw-5/TEST_FILES.toml new file mode 100644 index 0000000000..99f9a16195 --- /dev/null +++ b/tests/QS/regtest-gpw-5/TEST_FILES.toml @@ -0,0 +1,30 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# mixing procedures nr. 1 +"si8_pmix.inp" = [{matcher="M001", tol=7e-14, ref=-31.29234300650718}] +"si8_kerker.inp" = [{matcher="M001", tol=1e-13, ref=-31.15224294859119}] +"si8_pulay.inp" = [{matcher="M001", tol=2e-13, ref=-31.16058546019718}] +"si8_broy.inp" = [{matcher="M001", tol=7e-14, ref=-31.14863007620936}] +"si8_pulay_md.inp" = [{matcher="M001", tol=4e-11, ref=-31.16216174849309}] +"si8_pulay_skip.inp" = [{matcher="M001", tol=5e-14, ref=-31.16145405092692}] +# cholesky methods +"si8_pulay_reduce.inp" = [{matcher="M001", tol=2e-13, ref=-31.16058546019707}] +"si8_pulay_restore.inp" = [{matcher="M001", tol=2e-13, ref=-31.16058546019718}] +"si8_pulay_inverse.inp" = [{matcher="M001", tol=2e-13, ref=-31.16058546019690}] +"si8_pulay_inv_dbcsr.inp" = [{matcher="M001", tol=3e-13, ref=-31.16058546019509}] +"si8_pulay_off.inp" = [{matcher="M001", tol=7e-13, ref=-31.16058546128284}] +# +"si8_pmix_nosmear_mocubes.inp" = [{matcher="M001", tol=5e-13, ref=-31.18760296986724}] +"si8_pulay_mocubes.inp" = [{matcher="M001", tol=5e-13, ref=-31.16058546019718}] +# +"si7c_kerker_test4.inp" = [{matcher="M001", tol=5e-13, ref=-32.89224024014218}] +"si7c_kerker_test4_nopmix.inp" = [{matcher="M001", tol=5e-13, ref=-32.96309487122836}] +"si7c_pulay_gapw.inp" = [{matcher="M001", tol=5e-13, ref=-32.83223837803978}] +"si7c_broy_gapw.inp" = [{matcher="M001", tol=5e-13, ref=-32.75458171207599}] +"si7c_broy_gapw_a04_atomic.inp" = [{matcher="M001", tol=5e-13, ref=-32.84004749683221}] +"si7c_broy_gapw_a04_restart.inp" = [{matcher="M001", tol=5e-13, ref=-32.70494373739007}] +"si7c_broy_gapw_a04_nopmix.inp" = [{matcher="M001", tol=5e-13, ref=-32.84202168873963}] +#EOF diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES b/tests/QS/regtest-gpw-6-2/TEST_FILES deleted file mode 100644 index 66a968167f..0000000000 --- a/tests/QS/regtest-gpw-6-2/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -si8_noort_broy_wc_jacobi_all.inp 23 2e-04 121.0552249429 -si8_noort_broy_wc_jacobi_ene2.inp 23 3e-09 46.988569892999998 -si8_noort_broy_wc_jacobi_ene1.inp 23 7e-04 153.02482717820001 -si8_noort_broy_wc_direct_ene.inp 23 2E-9 555.1771778293 -# -si8_lsd_broy_stm.inp 1 2e-13 -30.92831595126394 -si8_lsd_broy_wc_ene.inp 23 2e-09 1440.4655686718 -si8_lsd_broy_wc.inp 23 5e-09 2032.3788474873 -#EOF diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES.toml b/tests/QS/regtest-gpw-6-2/TEST_FILES.toml new file mode 100644 index 0000000000..f76484c12a --- /dev/null +++ b/tests/QS/regtest-gpw-6-2/TEST_FILES.toml @@ -0,0 +1,9 @@ +"si8_noort_broy_wc_jacobi_all.inp" = [{matcher="M023", tol=2e-04, ref=121.0552249429}] +"si8_noort_broy_wc_jacobi_ene2.inp" = [{matcher="M023", tol=3e-09, ref=46.988569892999998}] +"si8_noort_broy_wc_jacobi_ene1.inp" = [{matcher="M023", tol=7e-04, ref=153.02482717820001}] +"si8_noort_broy_wc_direct_ene.inp" = [{matcher="M023", tol=2E-9, ref=555.1771778293}] +# +"si8_lsd_broy_stm.inp" = [{matcher="M001", tol=2e-13, ref=-30.92831595126394}] +"si8_lsd_broy_wc_ene.inp" = [{matcher="M023", tol=2e-09, ref=1440.4655686718}] +"si8_lsd_broy_wc.inp" = [{matcher="M023", tol=5e-09, ref=2032.3788474873}] +#EOF diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES b/tests/QS/regtest-gpw-6-3/TEST_FILES deleted file mode 100644 index 8a1f10d0ec..0000000000 --- a/tests/QS/regtest-gpw-6-3/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -si8_lsd_broy_wc_rst.inp 23 2e-09 2111.2137083255 -si8_lsd_broy_wc_list.inp 23 4e-10 992.1693045962 -si8_lsd_broy_wc_list_rst.inp 23 4e-10 991.9475824044 -si8_lsd_broy_fm0.2.inp 48 1.0E-14 -0.050162 -# -c8_kerker.inp 1 1e-13 -44.11857062837854 -c8_pmix.inp 1 2e-13 -43.56688833744322 -c8_pmix_gapw.inp 1 5e-14 -41.11266625407779 -#EOF diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES.toml b/tests/QS/regtest-gpw-6-3/TEST_FILES.toml new file mode 100644 index 0000000000..df2f2232c2 --- /dev/null +++ b/tests/QS/regtest-gpw-6-3/TEST_FILES.toml @@ -0,0 +1,9 @@ +"si8_lsd_broy_wc_rst.inp" = [{matcher="M023", tol=2e-09, ref=2111.2137083255}] +"si8_lsd_broy_wc_list.inp" = [{matcher="M023", tol=4e-10, ref=992.1693045962}] +"si8_lsd_broy_wc_list_rst.inp" = [{matcher="M023", tol=4e-10, ref=991.9475824044}] +"si8_lsd_broy_fm0.2.inp" = [{matcher="M048", tol=1.0E-14, ref=-0.050162}] +# +"c8_kerker.inp" = [{matcher="M001", tol=1e-13, ref=-44.11857062837854}] +"c8_pmix.inp" = [{matcher="M001", tol=2e-13, ref=-43.56688833744322}] +"c8_pmix_gapw.inp" = [{matcher="M001", tol=5e-14, ref=-41.11266625407779}] +#EOF diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES b/tests/QS/regtest-gpw-6-4/TEST_FILES deleted file mode 100644 index 82b73d9131..0000000000 --- a/tests/QS/regtest-gpw-6-4/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -c8_kerker_gapw.inp 1 5e-14 -42.05131513664231 -# -c8_broy.inp 1 2e-13 -43.77621008751571 -c8_broy_gop.inp 1 9e-07 -44.221327896913358 -c8_broy_gapw.inp 1 5e-14 -41.31719460954863 -c8_broy_gapw_gop.inp 1 1E-6 -41.827392396518212 -# NLCC corrected pseudos with forces -Ne_nlcc_md.inp 1 2e-13 -70.152540242702045 -# diagonalization library -c8_broy_elpa.inp 1 3e-12 -43.77621008751571 -# NLCC corrected pseudos with forces for GAPW -Ne_GAPW_nlcc_md.inp 1 2e-13 -70.170280255455950 -#EOF diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES.toml b/tests/QS/regtest-gpw-6-4/TEST_FILES.toml new file mode 100644 index 0000000000..f830ed6d41 --- /dev/null +++ b/tests/QS/regtest-gpw-6-4/TEST_FILES.toml @@ -0,0 +1,13 @@ +"c8_kerker_gapw.inp" = [{matcher="M001", tol=5e-14, ref=-42.05131513664231}] +# +"c8_broy.inp" = [{matcher="M001", tol=2e-13, ref=-43.77621008751571}] +"c8_broy_gop.inp" = [{matcher="M001", tol=9e-07, ref=-44.221327896913358}] +"c8_broy_gapw.inp" = [{matcher="M001", tol=5e-14, ref=-41.31719460954863}] +"c8_broy_gapw_gop.inp" = [{matcher="M001", tol=1E-6, ref=-41.827392396518212}] +# NLCC corrected pseudos with forces +"Ne_nlcc_md.inp" = [{matcher="M001", tol=2e-13, ref=-70.152540242702045}] +# diagonalization library +"c8_broy_elpa.inp" = [{matcher="M001", tol=3e-12, ref=-43.77621008751571}] +# NLCC corrected pseudos with forces for GAPW +"Ne_GAPW_nlcc_md.inp" = [{matcher="M001", tol=2e-13, ref=-70.170280255455950}] +#EOF diff --git a/tests/QS/regtest-gpw-7/TEST_FILES b/tests/QS/regtest-gpw-7/TEST_FILES deleted file mode 100644 index aa02f13e44..0000000000 --- a/tests/QS/regtest-gpw-7/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# Krylov space refiniment -si8_pmix_otdiag.inp 1 7e-14 -30.949792164003490 -si8_broy_kry.inp 1 2e-10 -31.065344498161199 -si8_broy_kry_r.inp 1 4e-10 -31.065371268044029 -#metadyn with min displacement -H2O-meta-mindisp.inp 2 1.0E-14 -0.171442928645E+02 -H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041401E+02 -# smearing and g-space mixing with LSD -si8_broy_lsd.inp 1 7e-14 -31.1486300767991900 -md-01.inp 2 1.0E-10 -0.116386167908E+01 -#EOF diff --git a/tests/QS/regtest-gpw-7/TEST_FILES.toml b/tests/QS/regtest-gpw-7/TEST_FILES.toml new file mode 100644 index 0000000000..e55cab05dc --- /dev/null +++ b/tests/QS/regtest-gpw-7/TEST_FILES.toml @@ -0,0 +1,11 @@ +# Krylov space refiniment +"si8_pmix_otdiag.inp" = [{matcher="M001", tol=7e-14, ref=-30.949792164003490}] +"si8_broy_kry.inp" = [{matcher="M001", tol=2e-10, ref=-31.065344498161199}] +"si8_broy_kry_r.inp" = [{matcher="M001", tol=4e-10, ref=-31.065371268044029}] +#metadyn with min displacement +"H2O-meta-mindisp.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.171442928645E+02}] +"H2O-meta-mindisp2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.171500041401E+02}] +# smearing and g-space mixing with LSD +"si8_broy_lsd.inp" = [{matcher="M001", tol=7e-14, ref=-31.1486300767991900}] +"md-01.inp" = [{matcher="M002", tol=1.0E-10, ref=-0.116386167908E+01}] +#EOF diff --git a/tests/QS/regtest-gpw-8/TEST_FILES b/tests/QS/regtest-gpw-8/TEST_FILES deleted file mode 100644 index 8ffe5cda7d..0000000000 --- a/tests/QS/regtest-gpw-8/TEST_FILES +++ /dev/null @@ -1,27 +0,0 @@ -# bugs in berry phase dipole -bug_ai_moments.inp 39 1.0E-08 0.2839176 -# -si8_broy_stm.inp 1 2e-13 -30.92831595126399 -si8_broy_wc.inp 23 2e-03 1902.1967139926 -si8_broy_wc_crazy.inp 23 2e-06 149.9751539129 -si8_broy_wc_crazy_ene.inp 23 2e-06 154.4040134571 -# block Davidson diagonalization -si8_broy_dav_t300.inp 1 6e-12 -30.971242894115930 -si8_broy_dav_t300_r.inp 1 1e-13 -31.065361047969130 -si8_broy_dav_t5000_r.inp 1 2e-10 -31.158514641268031 -si8_broy_dav_t300_lsd.inp 1 1e-13 -30.973002070972000 -si8_broy_std_md.inp 1 6e-14 -31.065487707035060 -si8_broy_dav_md.inp 1 2e-13 -31.072835506867970 -si8_broy_davsparse_md.inp 1 5e-14 -31.066076032740830 -# -si8_broy_ch.inp 1 8e-14 -30.959112743855130 -# -mao_1.inp 1 1e-10 -34.301686017820316 -mao_2.inp 1 1e-10 -34.301686017820316 -mao_3.inp 1 1e-10 -34.301686017820316 -mao_4.inp 1 1e-10 -16.764831871997369 -mao_5.inp 1 1e-10 -17.154246373196706 -# -local_energy.inp 1 1e-10 -34.301659959649530 -local_stress.inp 1 1e-10 -31.065602427106100 -#EOF diff --git a/tests/QS/regtest-gpw-8/TEST_FILES.toml b/tests/QS/regtest-gpw-8/TEST_FILES.toml new file mode 100644 index 0000000000..976791d7cd --- /dev/null +++ b/tests/QS/regtest-gpw-8/TEST_FILES.toml @@ -0,0 +1,27 @@ +# bugs in berry phase dipole +"bug_ai_moments.inp" = [{matcher="M039", tol=1.0E-08, ref=0.2839176}] +# +"si8_broy_stm.inp" = [{matcher="M001", tol=2e-13, ref=-30.92831595126399}] +"si8_broy_wc.inp" = [{matcher="M023", tol=2e-03, ref=1902.1967139926}] +"si8_broy_wc_crazy.inp" = [{matcher="M023", tol=2e-06, ref=149.9751539129}] +"si8_broy_wc_crazy_ene.inp" = [{matcher="M023", tol=2e-06, ref=154.4040134571}] +# block Davidson diagonalization +"si8_broy_dav_t300.inp" = [{matcher="M001", tol=6e-12, ref=-30.971242894115930}] +"si8_broy_dav_t300_r.inp" = [{matcher="M001", tol=1e-13, ref=-31.065361047969130}] +"si8_broy_dav_t5000_r.inp" = [{matcher="M001", tol=2e-10, ref=-31.158514641268031}] +"si8_broy_dav_t300_lsd.inp" = [{matcher="M001", tol=1e-13, ref=-30.973002070972000}] +"si8_broy_std_md.inp" = [{matcher="M001", tol=6e-14, ref=-31.065487707035060}] +"si8_broy_dav_md.inp" = [{matcher="M001", tol=2e-13, ref=-31.072835506867970}] +"si8_broy_davsparse_md.inp" = [{matcher="M001", tol=5e-14, ref=-31.066076032740830}] +# +"si8_broy_ch.inp" = [{matcher="M001", tol=8e-14, ref=-30.959112743855130}] +# +"mao_1.inp" = [{matcher="M001", tol=1e-10, ref=-34.301686017820316}] +"mao_2.inp" = [{matcher="M001", tol=1e-10, ref=-34.301686017820316}] +"mao_3.inp" = [{matcher="M001", tol=1e-10, ref=-34.301686017820316}] +"mao_4.inp" = [{matcher="M001", tol=1e-10, ref=-16.764831871997369}] +"mao_5.inp" = [{matcher="M001", tol=1e-10, ref=-17.154246373196706}] +# +"local_energy.inp" = [{matcher="M001", tol=1e-10, ref=-34.301659959649530}] +"local_stress.inp" = [{matcher="M001", tol=1e-10, ref=-31.065602427106100}] +#EOF diff --git a/tests/QS/regtest-gpw-9/TEST_FILES b/tests/QS/regtest-gpw-9/TEST_FILES deleted file mode 100644 index 6c43453c77..0000000000 --- a/tests/QS/regtest-gpw-9/TEST_FILES +++ /dev/null @@ -1,15 +0,0 @@ -# -nlcc-mix.inp 1 1.0E-12 -18.10530459905852 -C2H4_GRRM.inp 1 1.0E-12 -13.924538806947320 -h2o_GRRM.inp 8 8.0E-06 1465.672 -C2H4_frozen_GRRM.inp 1 1.0E-12 -13.924538806947320 -h2o_frozen_GRRM.inp 8 8.0E-06 872.278 -# -C2H4_SCINE.inp 1 1.0E-12 -13.137211552407610 -h2o_SCINE.inp 8 8.0E-06 1465.672 -h2o_NEWTONX.inp 8 8.0E-06 1447.380 -# -cif_symbol_1st_column.inp 1 1.0E-14 -13.41107059145742 -cif_symbol_2nd_column.inp 1 1.0E-14 -13.41107059145742 -cif_symbol_missing.inp 1 1.0E-14 -13.41107059145742 -#EOF diff --git a/tests/QS/regtest-gpw-9/TEST_FILES.toml b/tests/QS/regtest-gpw-9/TEST_FILES.toml new file mode 100644 index 0000000000..fd1550cd38 --- /dev/null +++ b/tests/QS/regtest-gpw-9/TEST_FILES.toml @@ -0,0 +1,15 @@ +# +"nlcc-mix.inp" = [{matcher="M001", tol=1.0E-12, ref=-18.10530459905852}] +"C2H4_GRRM.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.924538806947320}] +"h2o_GRRM.inp" = [{matcher="M008", tol=8.0E-06, ref=1465.672}] +"C2H4_frozen_GRRM.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.924538806947320}] +"h2o_frozen_GRRM.inp" = [{matcher="M008", tol=8.0E-06, ref=872.278}] +# +"C2H4_SCINE.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.137211552407610}] +"h2o_SCINE.inp" = [{matcher="M008", tol=8.0E-06, ref=1465.672}] +"h2o_NEWTONX.inp" = [{matcher="M008", tol=8.0E-06, ref=1447.380}] +# +"cif_symbol_1st_column.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.41107059145742}] +"cif_symbol_2nd_column.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.41107059145742}] +"cif_symbol_missing.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.41107059145742}] +#EOF diff --git a/tests/QS/regtest-grid/TEST_FILES b/tests/QS/regtest-grid/TEST_FILES deleted file mode 100644 index 1c0d174b0e..0000000000 --- a/tests/QS/regtest-grid/TEST_FILES +++ /dev/null @@ -1,27 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest - -simple_non-ortho_grid_auto.inp 1 1e-12 -18.04976254476928 -simple_non-ortho_grid_validate.inp 1 1e-12 -18.04976254476928 -simple_non-ortho_grid_ref.inp 1 1e-12 -18.04976254476928 -simple_non-ortho_grid_cpu.inp 1 1e-12 -18.04976254476928 -simple_non-ortho_grid_dgemm.inp 1 4e-08 -18.05635361766292 - -simple_ortho_grid_auto.inp 1 2e-14 -21.04944231395059 -simple_ortho_grid_validate.inp 1 2e-14 -21.04944231395059 -simple_ortho_grid_ref.inp 1 2e-14 -21.04944231395059 -simple_ortho_grid_cpu.inp 1 2e-14 -21.04944231395059 -simple_ortho_grid_dgemm.inp 1 2e-14 -21.04944231897051 - -H2O-1_non-ortho_grid_auto.inp 1 1.0E-12 -17.178574723910064 -H2O-1_non-ortho_grid_cpu.inp 1 1.0E-12 -17.178574723910064 -H2O-1_non-ortho_grid_dgemm.inp 1 1.0E-12 -17.178574725912100 - -H2O-1_ortho_grid_auto.inp 1 1.0E-12 -17.178574764501384 -H2O-1_ortho_grid_cpu.inp 1 1.0E-12 -17.178574764501384 -H2O-1_ortho_grid_dgemm.inp 1 1.0E-12 -17.178574764551222 - -#EOF diff --git a/tests/QS/regtest-grid/TEST_FILES.toml b/tests/QS/regtest-grid/TEST_FILES.toml new file mode 100644 index 0000000000..c3dd799b3c --- /dev/null +++ b/tests/QS/regtest-grid/TEST_FILES.toml @@ -0,0 +1,27 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest + +"simple_non-ortho_grid_auto.inp" = [{matcher="M001", tol=1e-12, ref=-18.04976254476928}] +"simple_non-ortho_grid_validate.inp" = [{matcher="M001", tol=1e-12, ref=-18.04976254476928}] +"simple_non-ortho_grid_ref.inp" = [{matcher="M001", tol=1e-12, ref=-18.04976254476928}] +"simple_non-ortho_grid_cpu.inp" = [{matcher="M001", tol=1e-12, ref=-18.04976254476928}] +"simple_non-ortho_grid_dgemm.inp" = [{matcher="M001", tol=4e-08, ref=-18.05635361766292}] + +"simple_ortho_grid_auto.inp" = [{matcher="M001", tol=2e-14, ref=-21.04944231395059}] +"simple_ortho_grid_validate.inp" = [{matcher="M001", tol=2e-14, ref=-21.04944231395059}] +"simple_ortho_grid_ref.inp" = [{matcher="M001", tol=2e-14, ref=-21.04944231395059}] +"simple_ortho_grid_cpu.inp" = [{matcher="M001", tol=2e-14, ref=-21.04944231395059}] +"simple_ortho_grid_dgemm.inp" = [{matcher="M001", tol=2e-14, ref=-21.04944231897051}] + +"H2O-1_non-ortho_grid_auto.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574723910064}] +"H2O-1_non-ortho_grid_cpu.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574723910064}] +"H2O-1_non-ortho_grid_dgemm.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574725912100}] + +"H2O-1_ortho_grid_auto.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574764501384}] +"H2O-1_ortho_grid_cpu.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574764501384}] +"H2O-1_ortho_grid_dgemm.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574764551222}] + +#EOF diff --git a/tests/QS/regtest-gw-cubic/TEST_FILES b/tests/QS/regtest-gw-cubic/TEST_FILES deleted file mode 100644 index 4ef862d700..0000000000 --- a/tests/QS/regtest-gw-cubic/TEST_FILES +++ /dev/null @@ -1,14 +0,0 @@ -scGW0_H2O_PBE_default_values.inp 111 1e-04 17.2026 -evGW_H2O_PBE_default_values.inp 112 1e-04 17.5131 -G0W0_H2O_PBE_GAPW.inp 78 1e-04 16.699 -G0W0_H2O_PBE0.inp 78 1e-04 16.717 -G0W0_H2O_PBE0_30_pts.inp 78 1e-04 15.607 -G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 78 1e-04 15.965 -scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp 11 1e-08 -17.108489005370274 -scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp 11 1e-08 -13.191093644224157 -G0W0_H2O_PBE_periodic.inp 78 1e-04 16.475 -G0W0_H2O_PBE_cholesky_off.inp 78 1e-04 18.969 -G0W0_OH_PBE.inp 79 1e-04 11.797 -G0W0_OH_PBE_svd.inp 79 1e-04 11.797 -G0W0_OH_PBE_ADMM.inp 79 1e-04 11.490 -#EOF diff --git a/tests/QS/regtest-gw-cubic/TEST_FILES.toml b/tests/QS/regtest-gw-cubic/TEST_FILES.toml new file mode 100644 index 0000000000..bcadf0dae2 --- /dev/null +++ b/tests/QS/regtest-gw-cubic/TEST_FILES.toml @@ -0,0 +1,14 @@ +"scGW0_H2O_PBE_default_values.inp" = [{matcher="M111", tol=1e-04, ref=17.2026}] +"evGW_H2O_PBE_default_values.inp" = [{matcher="M112", tol=1e-04, ref=17.5131}] +"G0W0_H2O_PBE_GAPW.inp" = [{matcher="M078", tol=1e-04, ref=16.699}] +"G0W0_H2O_PBE0.inp" = [{matcher="M078", tol=1e-04, ref=16.717}] +"G0W0_H2O_PBE0_30_pts.inp" = [{matcher="M078", tol=1e-04, ref=15.607}] +"G0W0_H2O_PBE0_30_pts_minimax_regularization.inp" = [{matcher="M078", tol=1e-04, ref=15.965}] +"scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp" = [{matcher="M011", tol=1e-08, ref=-17.108489005370274}] +"scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp" = [{matcher="M011", tol=1e-08, ref=-13.191093644224157}] +"G0W0_H2O_PBE_periodic.inp" = [{matcher="M078", tol=1e-04, ref=16.475}] +"G0W0_H2O_PBE_cholesky_off.inp" = [{matcher="M078", tol=1e-04, ref=18.969}] +"G0W0_OH_PBE.inp" = [{matcher="M079", tol=1e-04, ref=11.797}] +"G0W0_OH_PBE_svd.inp" = [{matcher="M079", tol=1e-04, ref=11.797}] +"G0W0_OH_PBE_ADMM.inp" = [{matcher="M079", tol=1e-04, ref=11.490}] +#EOF diff --git a/tests/QS/regtest-gw-ic-model/TEST_FILES b/tests/QS/regtest-gw-ic-model/TEST_FILES deleted file mode 100644 index 24d0bf030e..0000000000 --- a/tests/QS/regtest-gw-ic-model/TEST_FILES +++ /dev/null @@ -1,2 +0,0 @@ -IC_no_wf_update.inp 80 1e-4 2.36 -#EOF diff --git a/tests/QS/regtest-gw-ic-model/TEST_FILES.toml b/tests/QS/regtest-gw-ic-model/TEST_FILES.toml new file mode 100644 index 0000000000..00234caaa0 --- /dev/null +++ b/tests/QS/regtest-gw-ic-model/TEST_FILES.toml @@ -0,0 +1,2 @@ +"IC_no_wf_update.inp" = [{matcher="M080", tol=1e-4, ref=2.36}] +#EOF diff --git a/tests/QS/regtest-gw-kpoints/TEST_FILES b/tests/QS/regtest-gw-kpoints/TEST_FILES deleted file mode 100644 index 5c8b8faf31..0000000000 --- a/tests/QS/regtest-gw-kpoints/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -G0W0_kpoints_in_self_energy.inp 98 1e-04 12.866 -G0W0_kpoints_in_self_energy_at_HSE06.inp 98 1e-04 13.376 -G0W0_kpoints_in_self_energy_RI_overlap.inp 98 1e-04 12.562 -G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 98 1e-04 15.536 -G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 98 1e-04 15.612 -G0W0_kpoints_in_self_energy_gap_printing.inp 98 1e-03 18.721 -G0W0_kpoints_in_self_energy_open_shell.inp 101 1e-04 14.060 -G0W0_kpoints_in_self_energy_open_shell.inp 102 1e-04 27.637 -G0W0_IH_SOC.inp 103 1e-04 17.2636 -#EOF diff --git a/tests/QS/regtest-gw-kpoints/TEST_FILES.toml b/tests/QS/regtest-gw-kpoints/TEST_FILES.toml new file mode 100644 index 0000000000..29b706ce3b --- /dev/null +++ b/tests/QS/regtest-gw-kpoints/TEST_FILES.toml @@ -0,0 +1,10 @@ +"G0W0_kpoints_in_self_energy.inp" = [{matcher="M098", tol=1e-04, ref=12.866}] +"G0W0_kpoints_in_self_energy_at_HSE06.inp" = [{matcher="M098", tol=1e-04, ref=13.376}] +"G0W0_kpoints_in_self_energy_RI_overlap.inp" = [{matcher="M098", tol=1e-04, ref=12.562}] +"G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp" = [{matcher="M098", tol=1e-04, ref=15.536}] +"G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp" = [{matcher="M098", tol=1e-04, ref=15.612}] +"G0W0_kpoints_in_self_energy_gap_printing.inp" = [{matcher="M098", tol=1e-03, ref=18.721}] +"G0W0_kpoints_in_self_energy_open_shell.inp" = [{matcher="M101", tol=1e-04, ref=14.060}, + {matcher="M102", tol=1e-04, ref=27.637}] +"G0W0_IH_SOC.inp" = [{matcher="M103", tol=1e-04, ref=17.2636}] +#EOF diff --git a/tests/QS/regtest-gw/TEST_FILES b/tests/QS/regtest-gw/TEST_FILES deleted file mode 100644 index b6c7aeed9e..0000000000 --- a/tests/QS/regtest-gw/TEST_FILES +++ /dev/null @@ -1,16 +0,0 @@ -G0W0_H2O_PBE0.inp 11 1e-09 -17.092199812564395 -G0W0_H2O_PBE0_ADMM.inp 11 1e-09 -17.088404789673486 -G0W0_H2O_PBE_ADMM.inp 11 1e-08 -17.110635260534082 -evGW_H2O_PBE.inp 11 1e-08 -17.052437673881482 -evGW_H2O_PBE_Fermi_level_offset.inp 11 1e-08 -17.102203857645577 -evGW_OH_PBE.inp 11 1e-08 -16.414920515710477 -evGW_H2O_PBE_RI_HFX.inp 11 1e-08 -13.112474185087502 -G0W0_H2O_PBE_periodic.inp 11 1e-07 -17.144843116457857 -G0W0_H2O_PBE_pade.inp 78 1e-04 16.221 -evGW_OH_PBE_svd.inp 11 1e-08 -16.414920515699585 -evGW_H2O_PBE_RI_HFX_svd.inp 11 1e-08 -13.112474185078236 -scGW0_H2O_PBE.inp 11 1e-08 -17.118441200805574 -G0W0_H2O_PBE0_Hedin_shift.inp 78 1e-04 16.806 -evGW0_H2O_PBE_set_sc_flag.inp 111 1e-04 16.5546 -evGW_H2O_PBE_set_sc_flag.inp 112 1e-04 17.0863 -#EOF diff --git a/tests/QS/regtest-gw/TEST_FILES.toml b/tests/QS/regtest-gw/TEST_FILES.toml new file mode 100644 index 0000000000..b3ba720cfe --- /dev/null +++ b/tests/QS/regtest-gw/TEST_FILES.toml @@ -0,0 +1,16 @@ +"G0W0_H2O_PBE0.inp" = [{matcher="M011", tol=1e-09, ref=-17.092199812564395}] +"G0W0_H2O_PBE0_ADMM.inp" = [{matcher="M011", tol=1e-09, ref=-17.088404789673486}] +"G0W0_H2O_PBE_ADMM.inp" = [{matcher="M011", tol=1e-08, ref=-17.110635260534082}] +"evGW_H2O_PBE.inp" = [{matcher="M011", tol=1e-08, ref=-17.052437673881482}] +"evGW_H2O_PBE_Fermi_level_offset.inp" = [{matcher="M011", tol=1e-08, ref=-17.102203857645577}] +"evGW_OH_PBE.inp" = [{matcher="M011", tol=1e-08, ref=-16.414920515710477}] +"evGW_H2O_PBE_RI_HFX.inp" = [{matcher="M011", tol=1e-08, ref=-13.112474185087502}] +"G0W0_H2O_PBE_periodic.inp" = [{matcher="M011", tol=1e-07, ref=-17.144843116457857}] +"G0W0_H2O_PBE_pade.inp" = [{matcher="M078", tol=1e-04, ref=16.221}] +"evGW_OH_PBE_svd.inp" = [{matcher="M011", tol=1e-08, ref=-16.414920515699585}] +"evGW_H2O_PBE_RI_HFX_svd.inp" = [{matcher="M011", tol=1e-08, ref=-13.112474185078236}] +"scGW0_H2O_PBE.inp" = [{matcher="M011", tol=1e-08, ref=-17.118441200805574}] +"G0W0_H2O_PBE0_Hedin_shift.inp" = [{matcher="M078", tol=1e-04, ref=16.806}] +"evGW0_H2O_PBE_set_sc_flag.inp" = [{matcher="M111", tol=1e-04, ref=16.5546}] +"evGW_H2O_PBE_set_sc_flag.inp" = [{matcher="M112", tol=1e-04, ref=17.0863}] +#EOF diff --git a/tests/QS/regtest-gw2x/TEST_FILES b/tests/QS/regtest-gw2x/TEST_FILES deleted file mode 100644 index bffa225853..0000000000 --- a/tests/QS/regtest-gw2x/TEST_FILES +++ /dev/null @@ -1,16 +0,0 @@ -#Testing the GW2X correction scheme for the XAS_TDP method and the keyword combinations it involves -#Checking basic calculations with the 2 approaches to GW2X: psudo-canonical and GW2X* -H2O-B3LYP-pseudo_cano.inp 88 1e-08 538.170258 -H2O-B3LYP-GW2Xs.inp 88 1e-08 537.831758 -#Checking the individual scaling of spin-contributions (here using SCS-MP2) -HCN-PBE0-SCS_GW2X.inp 88 1e-08 404.819361 -#Checking unrestricted KS ground state -O2-HF-uks.inp 88 1e-08 524.866496 -#Checking the use of ADMM, pseudo-potentials and varying batch size -CH3F-PBEh-admm-pseudo.inp 88 1e-08 680.050621 -#Checking PBCs (non-practical calculations) -Ne-pbc-shortrange.inp 88 1e-08 904.378971 -Ne-pbc-truncated.inp 88 1e-08 919.922795 -#XPS only calculation, bypassing all XAS_TDP stuff -SiH4-HF-xps_only.inp 91 1e-08 106.675736 -SiH4-BHandHLYP-xps_only.inp 91 1e-08 106.089668 diff --git a/tests/QS/regtest-gw2x/TEST_FILES.toml b/tests/QS/regtest-gw2x/TEST_FILES.toml new file mode 100644 index 0000000000..a392056652 --- /dev/null +++ b/tests/QS/regtest-gw2x/TEST_FILES.toml @@ -0,0 +1,16 @@ +#Testing the GW2X correction scheme for the XAS_TDP method and the keyword combinations it involves +#Checking basic calculations with the 2 approaches to GW2X: psudo-canonical and GW2X* +"H2O-B3LYP-pseudo_cano.inp" = [{matcher="M088", tol=1e-08, ref=538.170258}] +"H2O-B3LYP-GW2Xs.inp" = [{matcher="M088", tol=1e-08, ref=537.831758}] +#Checking the individual scaling of spin-contributions (here using SCS-MP2) +"HCN-PBE0-SCS_GW2X.inp" = [{matcher="M088", tol=1e-08, ref=404.819361}] +#Checking unrestricted KS ground state +"O2-HF-uks.inp" = [{matcher="M088", tol=1e-08, ref=524.866496}] +#Checking the use of ADMM, pseudo-potentials and varying batch size +"CH3F-PBEh-admm-pseudo.inp" = [{matcher="M088", tol=1e-08, ref=680.050621}] +#Checking PBCs (non-practical calculations) +"Ne-pbc-shortrange.inp" = [{matcher="M088", tol=1e-08, ref=904.378971}] +"Ne-pbc-truncated.inp" = [{matcher="M088", tol=1e-08, ref=919.922795}] +#XPS only calculation, bypassing all XAS_TDP stuff +"SiH4-HF-xps_only.inp" = [{matcher="M091", tol=1e-08, ref=106.675736}] +"SiH4-BHandHLYP-xps_only.inp" = [{matcher="M091", tol=1e-08, ref=106.089668}] diff --git a/tests/QS/regtest-harris/TEST_FILES b/tests/QS/regtest-harris/TEST_FILES deleted file mode 100644 index 7050f0d0a0..0000000000 --- a/tests/QS/regtest-harris/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -2H2O_t01.inp 11 1e-010 -34.570515851298339 -ft1.inp 0 -fl1.inp 0 -#EOF diff --git a/tests/QS/regtest-harris/TEST_FILES.toml b/tests/QS/regtest-harris/TEST_FILES.toml new file mode 100644 index 0000000000..d2d5dee3d9 --- /dev/null +++ b/tests/QS/regtest-harris/TEST_FILES.toml @@ -0,0 +1,7 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"2H2O_t01.inp" = [{matcher="M011", tol=1e-010, ref=-34.570515851298339}] +"ft1.inp" = [] +"fl1.inp" = [] +#EOF diff --git a/tests/QS/regtest-hfx-2/TEST_FILES b/tests/QS/regtest-hfx-2/TEST_FILES deleted file mode 100644 index ec5136883d..0000000000 --- a/tests/QS/regtest-hfx-2/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -H2O-c.inp 1 8.0E-14 -16.68704759379992 -H2O-sl.inp 1 8.0E-14 -16.68704759379987 -H2O-lsd-c.inp 1 8.0E-14 -16.68704759379992 -H2O-lsd-sl.inp 1 8.0E-14 -16.68704759379986 -H2O-lsd-c_ic.inp 1 8.0E-14 -16.68704759379992 -H2O-lsd-sl_ic.inp 1 8.0E-14 -16.68704759379986 -#EOF diff --git a/tests/QS/regtest-hfx-2/TEST_FILES.toml b/tests/QS/regtest-hfx-2/TEST_FILES.toml new file mode 100644 index 0000000000..d95d5a81d4 --- /dev/null +++ b/tests/QS/regtest-hfx-2/TEST_FILES.toml @@ -0,0 +1,10 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"H2O-c.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379992}] +"H2O-sl.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379987}] +"H2O-lsd-c.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379992}] +"H2O-lsd-sl.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379986}] +"H2O-lsd-c_ic.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379992}] +"H2O-lsd-sl_ic.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379986}] +#EOF diff --git a/tests/QS/regtest-hfx-block/TEST_FILES b/tests/QS/regtest-hfx-block/TEST_FILES deleted file mode 100644 index 59672d7b98..0000000000 --- a/tests/QS/regtest-hfx-block/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -H2-block-01.inp 1 1e-11 -5.92585104414313 -H2-block-02.inp 1 1e-11 -5.92585104414313 -H2-block-03.inp 1 1e-11 -5.92585104414313 -H2-block-04.inp 1 1e-11 -5.92585104414313 -H2-block-05.inp 1 1e-11 -6.05772455347401 -H2-block-06.inp 1 1e-11 -5.79943194406136 -#EOF diff --git a/tests/QS/regtest-hfx-block/TEST_FILES.toml b/tests/QS/regtest-hfx-block/TEST_FILES.toml new file mode 100644 index 0000000000..46532cc95e --- /dev/null +++ b/tests/QS/regtest-hfx-block/TEST_FILES.toml @@ -0,0 +1,7 @@ +"H2-block-01.inp" = [{matcher="M001", tol=1e-11, ref=-5.92585104414313}] +"H2-block-02.inp" = [{matcher="M001", tol=1e-11, ref=-5.92585104414313}] +"H2-block-03.inp" = [{matcher="M001", tol=1e-11, ref=-5.92585104414313}] +"H2-block-04.inp" = [{matcher="M001", tol=1e-11, ref=-5.92585104414313}] +"H2-block-05.inp" = [{matcher="M001", tol=1e-11, ref=-6.05772455347401}] +"H2-block-06.inp" = [{matcher="M001", tol=1e-11, ref=-5.79943194406136}] +#EOF diff --git a/tests/QS/TEST_FILES b/tests/QS/regtest-hfx-bug-1/TEST_FILES.toml similarity index 65% rename from tests/QS/TEST_FILES rename to tests/QS/regtest-hfx-bug-1/TEST_FILES.toml index dc95eee35e..0038fe2c0c 100644 --- a/tests/QS/TEST_FILES +++ b/tests/QS/regtest-hfx-bug-1/TEST_FILES.toml @@ -1,5 +1,5 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -C.inp 1 7e-12 -5.3386305984555102 +"bug-1.inp" = [{matcher="M001", tol=1E-10, ref=-337.990644935698754}] #EOF diff --git a/tests/QS/regtest-hfx-periodic/TEST_FILES b/tests/QS/regtest-hfx-periodic/TEST_FILES deleted file mode 100644 index 0ae9abe29a..0000000000 --- a/tests/QS/regtest-hfx-periodic/TEST_FILES +++ /dev/null @@ -1,16 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -H2O-trunc-2.inp 1 5e-11 -75.999435045011069 -H2O-trunc-auto.inp 1 5e-11 -75.999435045011097 -H2O-coul-0.inp 1 1.0E-14 -76.02314790926955 -H2O-trunc-auto-md.inp 2 3e-10 -75.238597654700001 -CH3-trunc-auto.inp 1 4e-10 -39.130055305219678 -CH3-trunc-1.inp 1 2e-10 -39.361163097623439 -CH3-trunc-auto-md.inp 2 1e-09 -38.726430190599999 -CH3-coul-0.inp 1 9e-14 -39.399102296891009 -h2o-respa.inp 1 6e-13 -76.023109187259081 -h2o-respa_restart.inp 1 5e-12 -76.022672170936700 -H2O-id-auto.inp 1 1e-10 -88.00800458674919 -graphene_periodic_XY.inp 1 4e-09 -77.259924663247261 -#EOF diff --git a/tests/QS/regtest-hfx-periodic/TEST_FILES.toml b/tests/QS/regtest-hfx-periodic/TEST_FILES.toml new file mode 100644 index 0000000000..6f14b14026 --- /dev/null +++ b/tests/QS/regtest-hfx-periodic/TEST_FILES.toml @@ -0,0 +1,16 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"H2O-trunc-2.inp" = [{matcher="M001", tol=5e-11, ref=-75.999435045011069}] +"H2O-trunc-auto.inp" = [{matcher="M001", tol=5e-11, ref=-75.999435045011097}] +"H2O-coul-0.inp" = [{matcher="M001", tol=1.0E-14, ref=-76.02314790926955}] +"H2O-trunc-auto-md.inp" = [{matcher="M002", tol=3e-10, ref=-75.238597654700001}] +"CH3-trunc-auto.inp" = [{matcher="M001", tol=4e-10, ref=-39.130055305219678}] +"CH3-trunc-1.inp" = [{matcher="M001", tol=2e-10, ref=-39.361163097623439}] +"CH3-trunc-auto-md.inp" = [{matcher="M002", tol=1e-09, ref=-38.726430190599999}] +"CH3-coul-0.inp" = [{matcher="M001", tol=9e-14, ref=-39.399102296891009}] +"h2o-respa.inp" = [{matcher="M001", tol=6e-13, ref=-76.023109187259081}] +"h2o-respa_restart.inp" = [{matcher="M001", tol=5e-12, ref=-76.022672170936700}] +"H2O-id-auto.inp" = [{matcher="M001", tol=1e-10, ref=-88.00800458674919}] +"graphene_periodic_XY.inp" = [{matcher="M001", tol=4e-09, ref=-77.259924663247261}] +#EOF diff --git a/tests/QS/regtest-hfx-ri-2/TEST_FILES b/tests/QS/regtest-hfx-ri-2/TEST_FILES deleted file mode 100644 index 70c1f8a66d..0000000000 --- a/tests/QS/regtest-hfx-ri-2/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -#Testing the forces: -CH-hfx-ri-rho.inp 11 1.0E-8 -38.264743594934089 -CH-hfx-ri-mo.inp 11 1.0E-9 -38.267664144104820 -Ne-hfx-pbc-metric-rho.inp 11 1.0E-9 -636.720103843241191 -Ne-hfx-pbc-metric-mo.inp 11 1.0E-9 -635.511722336957519 -CH3-b3lyp-ADMM.inp 11 1.0E-9 -7.347189043204780 -H2O-pbe0-stress-truncated.inp 31 1.0E-8 1.10578148678E+04 -H2O-hfx-stress-identity.inp 31 1.0E-8 7.89429744040E+03 -#EOF diff --git a/tests/QS/regtest-hfx-ri-2/TEST_FILES.toml b/tests/QS/regtest-hfx-ri-2/TEST_FILES.toml new file mode 100644 index 0000000000..30133f6512 --- /dev/null +++ b/tests/QS/regtest-hfx-ri-2/TEST_FILES.toml @@ -0,0 +1,9 @@ +#Testing the forces: +"CH-hfx-ri-rho.inp" = [{matcher="M011", tol=1.0E-8, ref=-38.264743594934089}] +"CH-hfx-ri-mo.inp" = [{matcher="M011", tol=1.0E-9, ref=-38.267664144104820}] +"Ne-hfx-pbc-metric-rho.inp" = [{matcher="M011", tol=1.0E-9, ref=-636.720103843241191}] +"Ne-hfx-pbc-metric-mo.inp" = [{matcher="M011", tol=1.0E-9, ref=-635.511722336957519}] +"CH3-b3lyp-ADMM.inp" = [{matcher="M011", tol=1.0E-9, ref=-7.347189043204780}] +"H2O-pbe0-stress-truncated.inp" = [{matcher="M031", tol=1.0E-8, ref=1.10578148678E+04}] +"H2O-hfx-stress-identity.inp" = [{matcher="M031", tol=1.0E-8, ref=7.89429744040E+03}] +#EOF diff --git a/tests/QS/regtest-hfx-ri/TEST_FILES b/tests/QS/regtest-hfx-ri/TEST_FILES deleted file mode 100644 index e415cb6748..0000000000 --- a/tests/QS/regtest-hfx-ri/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -H2O-hfx-coulomb.inp 1 6.0E-10 -75.96344483562591 -H2O-hfx-identity.inp 1 2.0E-10 -76.00818468795198 -H2O-hfx-periodic-ri-truncated.inp 1 1.0E-11 -66.82684206238447 -H2O-hybrid-b3lyp.inp 1 1.0E-12 -76.15902937273455 -CH-hfx-ri-mo.inp 1 1.0E-12 -37.92293656310858 -CH-hfx-ri-rho.inp 1 3.0E-10 -38.26515058472813 -CH3-ADMM.inp 1 2.1E-12 -7.36918745020503 -CH3-hfx-converged.inp 1 1.0E-10 -7.21317210062501 -Ne-hybrid-periodic-shortrange.inp 1 5.0E-12 -772.96113247987876 diff --git a/tests/QS/regtest-hfx-ri/TEST_FILES.toml b/tests/QS/regtest-hfx-ri/TEST_FILES.toml new file mode 100644 index 0000000000..b71036fb1d --- /dev/null +++ b/tests/QS/regtest-hfx-ri/TEST_FILES.toml @@ -0,0 +1,9 @@ +"H2O-hfx-coulomb.inp" = [{matcher="M001", tol=6.0E-10, ref=-75.96344483562591}] +"H2O-hfx-identity.inp" = [{matcher="M001", tol=2.0E-10, ref=-76.00818468795198}] +"H2O-hfx-periodic-ri-truncated.inp" = [{matcher="M001", tol=1.0E-11, ref=-66.82684206238447}] +"H2O-hybrid-b3lyp.inp" = [{matcher="M001", tol=1.0E-12, ref=-76.15902937273455}] +"CH-hfx-ri-mo.inp" = [{matcher="M001", tol=1.0E-12, ref=-37.92293656310858}] +"CH-hfx-ri-rho.inp" = [{matcher="M001", tol=3.0E-10, ref=-38.26515058472813}] +"CH3-ADMM.inp" = [{matcher="M001", tol=2.1E-12, ref=-7.36918745020503}] +"CH3-hfx-converged.inp" = [{matcher="M001", tol=1.0E-10, ref=-7.21317210062501}] +"Ne-hybrid-periodic-shortrange.inp" = [{matcher="M001", tol=5.0E-12, ref=-772.96113247987876}] diff --git a/tests/QS/regtest-hfx-stress/TEST_FILES b/tests/QS/regtest-hfx-stress/TEST_FILES deleted file mode 100644 index 7832f9b5ae..0000000000 --- a/tests/QS/regtest-hfx-stress/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -ch3-admm.inp 31 2e-08 -7.17220679382E+04 -ch3.inp 31 7e-09 2.83902801789E+05 -ch4-admm.inp 31 7e-06 -7.10696315806E+04 -h2o.inp 31 2e-08 1.26297506407E+05 -#EOF diff --git a/tests/QS/regtest-hfx-stress/TEST_FILES.toml b/tests/QS/regtest-hfx-stress/TEST_FILES.toml new file mode 100644 index 0000000000..3f382557d3 --- /dev/null +++ b/tests/QS/regtest-hfx-stress/TEST_FILES.toml @@ -0,0 +1,8 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"ch3-admm.inp" = [{matcher="M031", tol=2e-08, ref=-7.17220679382E+04}] +"ch3.inp" = [{matcher="M031", tol=7e-09, ref=2.83902801789E+05}] +"ch4-admm.inp" = [{matcher="M031", tol=7e-06, ref=-7.10696315806E+04}] +"h2o.inp" = [{matcher="M031", tol=2e-08, ref=1.26297506407E+05}] +#EOF diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES deleted file mode 100644 index b59622424c..0000000000 --- a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -CH3-HSE06.inp 1 3e-13 -7.36850964071318 -CH3-PBE0.inp 1 1e-13 -7.36936246287967 -CH3-PBE0_TC.inp 1 1e-13 -7.35880126707143 -CH4-HSE06.inp 1 2e-13 -8.07752172778785 -CH4-HSE06_2.inp 1 2e-13 -8.07752172778785 -CH4-HSE06_TC_2.inp 1 2e-13 -8.07752172778785 -CH4-rsLDA.inp 1 6e-13 -8.48091146595489 -CH4-PBE0.inp 1 2e-13 -8.07859057522753 -CH4-PBE0_TC.inp 1 2e-13 -8.06493647354302 -#EOF diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml new file mode 100644 index 0000000000..e796b5c0be --- /dev/null +++ b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml @@ -0,0 +1,13 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"CH3-HSE06.inp" = [{matcher="M001", tol=3e-13, ref=-7.36850964071318}] +"CH3-PBE0.inp" = [{matcher="M001", tol=1e-13, ref=-7.36936246287967}] +"CH3-PBE0_TC.inp" = [{matcher="M001", tol=1e-13, ref=-7.35880126707143}] +"CH4-HSE06.inp" = [{matcher="M001", tol=2e-13, ref=-8.07752172778785}] +"CH4-HSE06_2.inp" = [{matcher="M001", tol=2e-13, ref=-8.07752172778785}] +"CH4-HSE06_TC_2.inp" = [{matcher="M001", tol=2e-13, ref=-8.07752172778785}] +"CH4-rsLDA.inp" = [{matcher="M001", tol=6e-13, ref=-8.48091146595489}] +"CH4-PBE0.inp" = [{matcher="M001", tol=2e-13, ref=-8.07859057522753}] +"CH4-PBE0_TC.inp" = [{matcher="M001", tol=2e-13, ref=-8.06493647354302}] +#EOF diff --git a/tests/QS/regtest-hfx/TEST_FILES b/tests/QS/regtest-hfx/TEST_FILES deleted file mode 100644 index 490cfbf92f..0000000000 --- a/tests/QS/regtest-hfx/TEST_FILES +++ /dev/null @@ -1,29 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -H2O-hfx-1.inp 1 1.0E-14 -75.88215405089232 -H2O-hfx-2.inp 1 1.0E-14 -75.88215405089235 -H2O-hfx-3.inp 1 6e-14 -75.90339016479385 -CH-hfx-md.inp 2 4e-11 -0.382647034597E+02 -CH-hfx-md-2.inp 2 4e-11 -38.26470346 -H2O_pw.inp 22 1.0E-14 -3.7204188635 -H2O_pw_a.inp 22 1.0E-14 -3.7270114713 -H2O_pw_b.inp 22 1.0E-14 -1.9046706475 -4H2O-disk.inp 1 3e-13 -301.75610704460672 -4H2O-mix-disk-ram.inp 1 3e-13 -301.75610704460672 -4H2O-mix-disk-ram-on-the-fly.inp 1 3e-13 -301.75610704460672 -H2-hfx-rtp.inp 1 3e-13 -0.76693532081765 -H2-hfx-emd.inp 2 1.0E-14 -0.766935659110E+00 -H2O-hfx-emd.inp 2 1E-11 -0.168759280417E+02 -H2O-hfx-emd-restart.inp 2 1E-11 -0.168759280417E+02 -H2O-hfx-emd-ngs.inp 2 1E-11 -0.154149026104E+02 -H2O-hfx-atprop.inp 1 8e-14 -16.95511512921416 -H2O-hfx-ls-emd.inp 2 1.0E-14 -0.168398027926E+02 -H2O-hfx-ls-rtp.inp 1 1.0e-12 -16.83980778496808 -H2O-hfx-ls-rtp-bch.inp 1 1.0e-12 -16.83980778496808 -H2O-hfx-ls-emd-bch.inp 2 1.0E-14 -0.168398023991E+02 -H2O-hfx-ls-emd-ngs.inp 2 1.0E-14 -0.167496522883E+02 -# -H2-full.inp 1 1.0E-13 -8.52236909125538 -H2-ADMM-full.inp 1 1.0E-13 -8.85571255294376 -#EOF diff --git a/tests/QS/regtest-hfx/TEST_FILES.toml b/tests/QS/regtest-hfx/TEST_FILES.toml new file mode 100644 index 0000000000..864ca67c07 --- /dev/null +++ b/tests/QS/regtest-hfx/TEST_FILES.toml @@ -0,0 +1,29 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"H2O-hfx-1.inp" = [{matcher="M001", tol=1.0E-14, ref=-75.88215405089232}] +"H2O-hfx-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-75.88215405089235}] +"H2O-hfx-3.inp" = [{matcher="M001", tol=6e-14, ref=-75.90339016479385}] +"CH-hfx-md.inp" = [{matcher="M002", tol=4e-11, ref=-0.382647034597E+02}] +"CH-hfx-md-2.inp" = [{matcher="M002", tol=4e-11, ref=-38.26470346}] +"H2O_pw.inp" = [{matcher="M022", tol=1.0E-14, ref=-3.7204188635}] +"H2O_pw_a.inp" = [{matcher="M022", tol=1.0E-14, ref=-3.7270114713}] +"H2O_pw_b.inp" = [{matcher="M022", tol=1.0E-14, ref=-1.9046706475}] +"4H2O-disk.inp" = [{matcher="M001", tol=3e-13, ref=-301.75610704460672}] +"4H2O-mix-disk-ram.inp" = [{matcher="M001", tol=3e-13, ref=-301.75610704460672}] +"4H2O-mix-disk-ram-on-the-fly.inp" = [{matcher="M001", tol=3e-13, ref=-301.75610704460672}] +"H2-hfx-rtp.inp" = [{matcher="M001", tol=3e-13, ref=-0.76693532081765}] +"H2-hfx-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.766935659110E+00}] +"H2O-hfx-emd.inp" = [{matcher="M002", tol=1E-11, ref=-0.168759280417E+02}] +"H2O-hfx-emd-restart.inp" = [{matcher="M002", tol=1E-11, ref=-0.168759280417E+02}] +"H2O-hfx-emd-ngs.inp" = [{matcher="M002", tol=1E-11, ref=-0.154149026104E+02}] +"H2O-hfx-atprop.inp" = [{matcher="M001", tol=8e-14, ref=-16.95511512921416}] +"H2O-hfx-ls-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.168398027926E+02}] +"H2O-hfx-ls-rtp.inp" = [{matcher="M001", tol=1.0e-12, ref=-16.83980778496808}] +"H2O-hfx-ls-rtp-bch.inp" = [{matcher="M001", tol=1.0e-12, ref=-16.83980778496808}] +"H2O-hfx-ls-emd-bch.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.168398023991E+02}] +"H2O-hfx-ls-emd-ngs.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.167496522883E+02}] +# +"H2-full.inp" = [{matcher="M001", tol=1.0E-13, ref=-8.52236909125538}] +"H2-ADMM-full.inp" = [{matcher="M001", tol=1.0E-13, ref=-8.85571255294376}] +#EOF diff --git a/tests/QS/regtest-hirshfeld/TEST_FILES b/tests/QS/regtest-hirshfeld/TEST_FILES deleted file mode 100644 index 344974a3fc..0000000000 --- a/tests/QS/regtest-hirshfeld/TEST_FILES +++ /dev/null @@ -1,25 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -htest_1.inp 1 2e-14 -17.14603641519601 -htest_2.inp 1 2e-14 -17.14603641519601 -htest_3.inp 1 3e-14 -17.14603641519601 -htest_4.inp 1 2e-14 -17.14603641519601 -htest_5.inp 1 3e-14 -17.14603641519601 -htest_6.inp 1 2e-14 -17.14603641519601 -htest_7.inp 1 3e-14 -17.13771713041177 -htest_8.inp 1 3e-14 -17.13771713041177 -htest_9.inp 1 3e-14 -17.13771713041177 -hlsd_1.inp 1 2e-14 -16.81101156813314 -hlsd_2.inp 1 2e-14 -16.81101156813314 -hlsd_3.inp 1 2e-14 -16.81101156813314 -hlsd_4.inp 1 2e-14 -16.81101156813314 -hlsd_5.inp 1 2e-14 -16.81101156813314 -hlsd_6.inp 1 4e-14 -16.80070757658133 -hlsd_7.inp 1 4e-14 -16.80070757658133 -hlsd_8.inp 1 4e-14 -16.80070757658133 -hlsd_9.inp 1 4e-14 -16.80070757658133 -#EOF diff --git a/tests/QS/regtest-hirshfeld/TEST_FILES.toml b/tests/QS/regtest-hirshfeld/TEST_FILES.toml new file mode 100644 index 0000000000..f9fa536a7d --- /dev/null +++ b/tests/QS/regtest-hirshfeld/TEST_FILES.toml @@ -0,0 +1,25 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"htest_1.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +"htest_2.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +"htest_3.inp" = [{matcher="M001", tol=3e-14, ref=-17.14603641519601}] +"htest_4.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +"htest_5.inp" = [{matcher="M001", tol=3e-14, ref=-17.14603641519601}] +"htest_6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +"htest_7.inp" = [{matcher="M001", tol=3e-14, ref=-17.13771713041177}] +"htest_8.inp" = [{matcher="M001", tol=3e-14, ref=-17.13771713041177}] +"htest_9.inp" = [{matcher="M001", tol=3e-14, ref=-17.13771713041177}] +"hlsd_1.inp" = [{matcher="M001", tol=2e-14, ref=-16.81101156813314}] +"hlsd_2.inp" = [{matcher="M001", tol=2e-14, ref=-16.81101156813314}] +"hlsd_3.inp" = [{matcher="M001", tol=2e-14, ref=-16.81101156813314}] +"hlsd_4.inp" = [{matcher="M001", tol=2e-14, ref=-16.81101156813314}] +"hlsd_5.inp" = [{matcher="M001", tol=2e-14, ref=-16.81101156813314}] +"hlsd_6.inp" = [{matcher="M001", tol=4e-14, ref=-16.80070757658133}] +"hlsd_7.inp" = [{matcher="M001", tol=4e-14, ref=-16.80070757658133}] +"hlsd_8.inp" = [{matcher="M001", tol=4e-14, ref=-16.80070757658133}] +"hlsd_9.inp" = [{matcher="M001", tol=4e-14, ref=-16.80070757658133}] +#EOF diff --git a/tests/QS/regtest-hole-funct/TEST_FILES b/tests/QS/regtest-hole-funct/TEST_FILES deleted file mode 100644 index 03fe206cc9..0000000000 --- a/tests/QS/regtest-hole-funct/TEST_FILES +++ /dev/null @@ -1,14 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -CH_BeckeRoussel_R_0.0.inp 1 8e-14 -5.83598205931274 -CH_BeckeRoussel_R_1.0.inp 1 7e-13 -5.19566047832476 -H2O_BeckeRoussel_R_0.0.inp 1 1.0E-14 -16.82229710762995 -H2O_BeckeRoussel_R_1.0.inp 1 2e-14 -13.79372850057247 -H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 -13.38058290241284 -CH_LDA_HOLE_T_C_LR_1.0.inp 1 7e-11 -4.41421605729251 -H2O_PBE_HOLE_T_C_LR_1.0.inp 1 1.0E-14 -13.36240854822981 -CH_PBE_HOLE_T_C_LR_1.0.inp 1 3e-11 -4.53250307835148 -CH_GV09_1.0.inp 1 7e-10 -4.4330776072512998 -H2O_GV09_1.0.inp 1 1e-13 -13.36025091212545 -#EOF diff --git a/tests/QS/regtest-hole-funct/TEST_FILES.toml b/tests/QS/regtest-hole-funct/TEST_FILES.toml new file mode 100644 index 0000000000..ece703f1b6 --- /dev/null +++ b/tests/QS/regtest-hole-funct/TEST_FILES.toml @@ -0,0 +1,14 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"CH_BeckeRoussel_R_0.0.inp" = [{matcher="M001", tol=8e-14, ref=-5.83598205931274}] +"CH_BeckeRoussel_R_1.0.inp" = [{matcher="M001", tol=7e-13, ref=-5.19566047832476}] +"H2O_BeckeRoussel_R_0.0.inp" = [{matcher="M001", tol=1.0E-14, ref=-16.82229710762995}] +"H2O_BeckeRoussel_R_1.0.inp" = [{matcher="M001", tol=2e-14, ref=-13.79372850057247}] +"H2O_LDA_HOLE_T_C_LR_1.0.inp" = [{matcher="M001", tol=3e-14, ref=-13.38058290241284}] +"CH_LDA_HOLE_T_C_LR_1.0.inp" = [{matcher="M001", tol=7e-11, ref=-4.41421605729251}] +"H2O_PBE_HOLE_T_C_LR_1.0.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.36240854822981}] +"CH_PBE_HOLE_T_C_LR_1.0.inp" = [{matcher="M001", tol=3e-11, ref=-4.53250307835148}] +"CH_GV09_1.0.inp" = [{matcher="M001", tol=7e-10, ref=-4.4330776072512998}] +"H2O_GV09_1.0.inp" = [{matcher="M001", tol=1e-13, ref=-13.36025091212545}] +#EOF diff --git a/tests/QS/regtest-hybrid-1/TEST_FILES b/tests/QS/regtest-hybrid-1/TEST_FILES deleted file mode 100644 index 17303f8272..0000000000 --- a/tests/QS/regtest-hybrid-1/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -H2O-hybrid-bhandh.inp 1 2E-14 -75.90482120088629 -H2O-hybrid-bhandhlyp.inp 1 2e-14 -76.33558053104207 -H2O-hybrid-pbe0.inp 1 3e-14 -76.31995335312706 -H2O-hybrid-b3lyp.inp 1 4e-14 -76.37338940401885 -#EOF diff --git a/tests/QS/regtest-hybrid-1/TEST_FILES.toml b/tests/QS/regtest-hybrid-1/TEST_FILES.toml new file mode 100644 index 0000000000..aaff0a064f --- /dev/null +++ b/tests/QS/regtest-hybrid-1/TEST_FILES.toml @@ -0,0 +1,8 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"H2O-hybrid-bhandh.inp" = [{matcher="M001", tol=2E-14, ref=-75.90482120088629}] +"H2O-hybrid-bhandhlyp.inp" = [{matcher="M001", tol=2e-14, ref=-76.33558053104207}] +"H2O-hybrid-pbe0.inp" = [{matcher="M001", tol=3e-14, ref=-76.31995335312706}] +"H2O-hybrid-b3lyp.inp" = [{matcher="M001", tol=4e-14, ref=-76.37338940401885}] +#EOF diff --git a/tests/QS/regtest-hybrid-2/TEST_FILES b/tests/QS/regtest-hybrid-2/TEST_FILES deleted file mode 100644 index 5ad806ee04..0000000000 --- a/tests/QS/regtest-hybrid-2/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -H2O-hybrid-b3lyp-g03.inp 1 3e-14 -76.41035426581173 -CH3-hybrid-b3lyp-lsd-g03.inp 1 1e-13 -39.83352464728438 -CH3-hybrid-handh-lsd.inp 1 1e-13 -39.50416074421513 -CH3-hybrid-handhlyp-lsd.inp 1 1e-13 -39.82374963535707 -CH3-hybrid-pbe0-lsd.inp 1 1e-13 -39.78004291303353 -NE-hybrid-HSE03-lda.inp 1 9e-13 -128.91384797313992 -NE-hybrid-HSE06-lda.inp 1 9e-13 -128.80112152310457 -#EOF diff --git a/tests/QS/regtest-hybrid-2/TEST_FILES.toml b/tests/QS/regtest-hybrid-2/TEST_FILES.toml new file mode 100644 index 0000000000..d7ac9cf861 --- /dev/null +++ b/tests/QS/regtest-hybrid-2/TEST_FILES.toml @@ -0,0 +1,8 @@ +"H2O-hybrid-b3lyp-g03.inp" = [{matcher="M001", tol=3e-14, ref=-76.41035426581173}] +"CH3-hybrid-b3lyp-lsd-g03.inp" = [{matcher="M001", tol=1e-13, ref=-39.83352464728438}] +"CH3-hybrid-handh-lsd.inp" = [{matcher="M001", tol=1e-13, ref=-39.50416074421513}] +"CH3-hybrid-handhlyp-lsd.inp" = [{matcher="M001", tol=1e-13, ref=-39.82374963535707}] +"CH3-hybrid-pbe0-lsd.inp" = [{matcher="M001", tol=1e-13, ref=-39.78004291303353}] +"NE-hybrid-HSE03-lda.inp" = [{matcher="M001", tol=9e-13, ref=-128.91384797313992}] +"NE-hybrid-HSE06-lda.inp" = [{matcher="M001", tol=9e-13, ref=-128.80112152310457}] +#EOF diff --git a/tests/QS/regtest-hybrid-3/TEST_FILES b/tests/QS/regtest-hybrid-3/TEST_FILES deleted file mode 100644 index 768955df40..0000000000 --- a/tests/QS/regtest-hybrid-3/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -CH3-hybrid-HSE06-lsd.inp 1 1e-13 -39.78495160223501 -H2O-hybrid-b3lyp_shortcut.inp 1 4e-14 -76.37338940401885 -H2O-hybrid-pbe0_shortcut.inp 1 3e-14 -76.31995335312706 -Li-hybrid-rcam-b3lyp.inp 1 3e-08 -7.4460773270220502 -Ne-hybrid-rcam-b3lyp.inp 1 1e-11 -128.87260245488937 -Li-hybrid-MCY3.inp 1 1e-13 -7.4632360271294296 -Ne-hybrid-MCY3.inp 1 3e-12 -128.86159937473883 -#EOF diff --git a/tests/QS/regtest-hybrid-3/TEST_FILES.toml b/tests/QS/regtest-hybrid-3/TEST_FILES.toml new file mode 100644 index 0000000000..8296f2633f --- /dev/null +++ b/tests/QS/regtest-hybrid-3/TEST_FILES.toml @@ -0,0 +1,8 @@ +"CH3-hybrid-HSE06-lsd.inp" = [{matcher="M001", tol=1e-13, ref=-39.78495160223501}] +"H2O-hybrid-b3lyp_shortcut.inp" = [{matcher="M001", tol=4e-14, ref=-76.37338940401885}] +"H2O-hybrid-pbe0_shortcut.inp" = [{matcher="M001", tol=3e-14, ref=-76.31995335312706}] +"Li-hybrid-rcam-b3lyp.inp" = [{matcher="M001", tol=3e-08, ref=-7.4460773270220502}] +"Ne-hybrid-rcam-b3lyp.inp" = [{matcher="M001", tol=1e-11, ref=-128.87260245488937}] +"Li-hybrid-MCY3.inp" = [{matcher="M001", tol=1e-13, ref=-7.4632360271294296}] +"Ne-hybrid-MCY3.inp" = [{matcher="M001", tol=3e-12, ref=-128.86159937473883}] +#EOF diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES b/tests/QS/regtest-hybrid-4/TEST_FILES deleted file mode 100644 index 912cd2b857..0000000000 --- a/tests/QS/regtest-hybrid-4/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -H2_PW_HFX.inp 22 1.0E-14 -0.7221763379 -CH4-PBE0_TC.inp 1 2e-13 -7.94392207394980 -CH3-PBE0_TC.inp 1 6e-14 -7.34351803811805 -CH3-PBE0_TC_LRC.inp 1 2e-14 -7.35848767039026 -CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821193431 -farming-1.inp 0 -Ne_hybrid-rcam-b3lyp_tc.inp 1 1e-09 -128.87196715853946 -Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184640121008 -wB97X-V.inp 1 3e-13 -1.11098988553847 -#EOF diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES.toml b/tests/QS/regtest-hybrid-4/TEST_FILES.toml new file mode 100644 index 0000000000..69586add1d --- /dev/null +++ b/tests/QS/regtest-hybrid-4/TEST_FILES.toml @@ -0,0 +1,10 @@ +"H2_PW_HFX.inp" = [{matcher="M022", tol=1.0E-14, ref=-0.7221763379}] +"CH4-PBE0_TC.inp" = [{matcher="M001", tol=2e-13, ref=-7.94392207394980}] +"CH3-PBE0_TC.inp" = [{matcher="M001", tol=6e-14, ref=-7.34351803811805}] +"CH3-PBE0_TC_LRC.inp" = [{matcher="M001", tol=2e-14, ref=-7.35848767039026}] +"CH4-PBE0_TC_LRC.inp" = [{matcher="M001", tol=7e-14, ref=-7.96099821193431}] +"farming-1.inp" = [] +"Ne_hybrid-rcam-b3lyp_tc.inp" = [{matcher="M001", tol=1e-09, ref=-128.87196715853946}] +"Ne-periodic-shortrange.inp" = [{matcher="M001", tol=1.0E-14, ref=-772.98184640121008}] +"wB97X-V.inp" = [{matcher="M001", tol=3e-13, ref=-1.11098988553847}] +#EOF diff --git a/tests/QS/regtest-iao/TEST_FILES b/tests/QS/regtest-iao/TEST_FILES deleted file mode 100644 index d9db5c6fb0..0000000000 --- a/tests/QS/regtest-iao/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -# -ch2o.inp 0 -gapw.inp 0 -#EOF diff --git a/tests/QS/regtest-iao/TEST_FILES.toml b/tests/QS/regtest-iao/TEST_FILES.toml new file mode 100644 index 0000000000..097589cf0d --- /dev/null +++ b/tests/QS/regtest-iao/TEST_FILES.toml @@ -0,0 +1,4 @@ +# +"ch2o.inp" = [] +"gapw.inp" = [] +#EOF diff --git a/tests/QS/regtest-kg/TEST_FILES b/tests/QS/regtest-kg/TEST_FILES deleted file mode 100644 index 2063ad14d4..0000000000 --- a/tests/QS/regtest-kg/TEST_FILES +++ /dev/null @@ -1,25 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -H2_MD.inp 11 7e-07 -3.154884771619098 -H2_MD-2.inp 11 7e-07 -3.1548873963582911 -H2_MD-3.inp 11 7e-07 -2.1282196550651968 -H2-libxc.inp 11 4e-07 -3.0453523116483912 -H2-libxc-ot.inp 11 4e-07 -3.0453523114395449 -H2-libxc-diag.inp 11 4e-07 -3.0453523116522888 -geo-phase-1.inp 11 5e-07 -2.229629661035424 -geo-phase-2.inp 0 -H2_KG-1.inp 11 7e-07 -3.0857150864890102 -H2_KG-2.inp 11 1e-06 -3.2269982118329681 -H2_H2O-xcLC.inp 11 1e-10 -18.143825547885832 -H2_H2O-xcLLP.inp 11 1e-10 -18.143534964747040 -H2_H2O-xcPW86.inp 11 1e-10 -18.143043340247019 -H2_H2O-xcPW91.inp 11 1e-10 -18.142668216945395 -H2_H2O-xcT92.inp 11 1e-10 -18.143724634599963 -H2_H2O_ks.inp 11 1e-10 -18.130229622911152 -H2_H2O_lsks.inp 11 1e-10 -18.130225854904928 -H2-none.inp 11 7e-07 -3.359680469888914 -H2_H2O-vdW.inp 11 1e-10 -18.149003390914348 -H2_H2O-lri.inp 72 3e-02 0.00011458 -H2_H2O-kglri.inp 11 3e-02 -18.315742994162203 -#EOF diff --git a/tests/QS/regtest-kg/TEST_FILES.toml b/tests/QS/regtest-kg/TEST_FILES.toml new file mode 100644 index 0000000000..7507b4193e --- /dev/null +++ b/tests/QS/regtest-kg/TEST_FILES.toml @@ -0,0 +1,25 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"H2_MD.inp" = [{matcher="M011", tol=7e-07, ref=-3.154884771619098}] +"H2_MD-2.inp" = [{matcher="M011", tol=7e-07, ref=-3.1548873963582911}] +"H2_MD-3.inp" = [{matcher="M011", tol=7e-07, ref=-2.1282196550651968}] +"H2-libxc.inp" = [{matcher="M011", tol=4e-07, ref=-3.0453523116483912}] +"H2-libxc-ot.inp" = [{matcher="M011", tol=4e-07, ref=-3.0453523114395449}] +"H2-libxc-diag.inp" = [{matcher="M011", tol=4e-07, ref=-3.0453523116522888}] +"geo-phase-1.inp" = [{matcher="M011", tol=5e-07, ref=-2.229629661035424}] +"geo-phase-2.inp" = [] +"H2_KG-1.inp" = [{matcher="M011", tol=7e-07, ref=-3.0857150864890102}] +"H2_KG-2.inp" = [{matcher="M011", tol=1e-06, ref=-3.2269982118329681}] +"H2_H2O-xcLC.inp" = [{matcher="M011", tol=1e-10, ref=-18.143825547885832}] +"H2_H2O-xcLLP.inp" = [{matcher="M011", tol=1e-10, ref=-18.143534964747040}] +"H2_H2O-xcPW86.inp" = [{matcher="M011", tol=1e-10, ref=-18.143043340247019}] +"H2_H2O-xcPW91.inp" = [{matcher="M011", tol=1e-10, ref=-18.142668216945395}] +"H2_H2O-xcT92.inp" = [{matcher="M011", tol=1e-10, ref=-18.143724634599963}] +"H2_H2O_ks.inp" = [{matcher="M011", tol=1e-10, ref=-18.130229622911152}] +"H2_H2O_lsks.inp" = [{matcher="M011", tol=1e-10, ref=-18.130225854904928}] +"H2-none.inp" = [{matcher="M011", tol=7e-07, ref=-3.359680469888914}] +"H2_H2O-vdW.inp" = [{matcher="M011", tol=1e-10, ref=-18.149003390914348}] +"H2_H2O-lri.inp" = [{matcher="M072", tol=3e-02, ref=0.00011458}] +"H2_H2O-kglri.inp" = [{matcher="M011", tol=3e-02, ref=-18.315742994162203}] +#EOF diff --git a/tests/QS/regtest-kind/TEST_FILES b/tests/QS/regtest-kind/TEST_FILES deleted file mode 100644 index 038ac8e745..0000000000 --- a/tests/QS/regtest-kind/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -ch2o_1.inp 1 3e-13 -22.56644338703015 -ch2o_2.inp 1 3e-13 -22.56644338703015 -ch2o_3.inp 1 3e-13 -59.93603129436690 -ch2o_4.inp 1 3e-13 -59.93603129436690 -ch2o_5.inp 1 3e-13 -22.56644338703015 -ch2o_6.inp 1 3e-13 -59.93603129436690 -ch2o_7.inp 1 3e-13 -22.56644338703015 -ch2o_8.inp 1 3e-13 -22.56644338703015 -ch2o_9.inp 1 3e-13 -22.56644338703015 -# tests maybe unstable -H2_upf.inp 1 1e-06 -1.13501864985782 -H2O_upf.inp 1 5e-05 -17.11484046900296 -CH2O_upf.inp 1 5e-05 -22.74205305294306 -#EOF diff --git a/tests/QS/regtest-kind/TEST_FILES.toml b/tests/QS/regtest-kind/TEST_FILES.toml new file mode 100644 index 0000000000..ebd743b511 --- /dev/null +++ b/tests/QS/regtest-kind/TEST_FILES.toml @@ -0,0 +1,19 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"ch2o_1.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}] +"ch2o_2.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}] +"ch2o_3.inp" = [{matcher="M001", tol=3e-13, ref=-59.93603129436690}] +"ch2o_4.inp" = [{matcher="M001", tol=3e-13, ref=-59.93603129436690}] +"ch2o_5.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}] +"ch2o_6.inp" = [{matcher="M001", tol=3e-13, ref=-59.93603129436690}] +"ch2o_7.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}] +"ch2o_8.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}] +"ch2o_9.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}] +# tests maybe unstable +"H2_upf.inp" = [{matcher="M001", tol=1e-06, ref=-1.13501864985782}] +"H2O_upf.inp" = [{matcher="M001", tol=5e-05, ref=-17.11484046900296}] +"CH2O_upf.inp" = [{matcher="M001", tol=5e-05, ref=-22.74205305294306}] +#EOF diff --git a/tests/QS/regtest-kp-1/TEST_FILES b/tests/QS/regtest-kp-1/TEST_FILES deleted file mode 100644 index 28e6344aae..0000000000 --- a/tests/QS/regtest-kp-1/TEST_FILES +++ /dev/null @@ -1,16 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -c_1.inp 1 1.0E-14 -45.10384660417728 -c_2.inp 1 1.0E-14 -45.68042106170509 -c_3.inp 1 2e-14 -45.66762356227670 -c_4.inp 1 3e-14 -45.66762356227670 -c_5.inp 1 3e-14 -46.02680478900018 -c_6.inp 1 3e-14 -45.65758013574263 -c_gapw.inp 1 2e-13 -302.06260708591526 -c_gapwxc.inp 1 1e-12 -45.66746891467081 -cn_1.inp 1 6e-13 -49.27303752713806 -c_dos.inp 1 2e-14 -45.65703654036614 -#EOF diff --git a/tests/QS/regtest-kp-1/TEST_FILES.toml b/tests/QS/regtest-kp-1/TEST_FILES.toml new file mode 100644 index 0000000000..80714856ad --- /dev/null +++ b/tests/QS/regtest-kp-1/TEST_FILES.toml @@ -0,0 +1,16 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"c_1.inp" = [{matcher="M001", tol=1.0E-14, ref=-45.10384660417728}] +"c_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-45.68042106170509}] +"c_3.inp" = [{matcher="M001", tol=2e-14, ref=-45.66762356227670}] +"c_4.inp" = [{matcher="M001", tol=3e-14, ref=-45.66762356227670}] +"c_5.inp" = [{matcher="M001", tol=3e-14, ref=-46.02680478900018}] +"c_6.inp" = [{matcher="M001", tol=3e-14, ref=-45.65758013574263}] +"c_gapw.inp" = [{matcher="M001", tol=2e-13, ref=-302.06260708591526}] +"c_gapwxc.inp" = [{matcher="M001", tol=1e-12, ref=-45.66746891467081}] +"cn_1.inp" = [{matcher="M001", tol=6e-13, ref=-49.27303752713806}] +"c_dos.inp" = [{matcher="M001", tol=2e-14, ref=-45.65703654036614}] +#EOF diff --git a/tests/QS/regtest-kp-2/TEST_FILES b/tests/QS/regtest-kp-2/TEST_FILES deleted file mode 100644 index 19a9f11746..0000000000 --- a/tests/QS/regtest-kp-2/TEST_FILES +++ /dev/null @@ -1,22 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -Ar_1.inp 0 -Ar_2.inp 1 1.0E-12 -1055.79170847275986 -Ar_3.inp 1 1.0E-12 -1055.30526447136890 -Al_1_4.inp 1 4.0E-12 -8.27931596571888 -H_sym.inp 0 -cc1.inp 1 1.0E-12 -45.64761389790363 -cc2.inp 1 1.0E-12 -46.03625569798420 -C_bs.inp 1 1.0E-12 -11.26359819446578 -C_band1.inp 1 1.0E-12 -45.08915810850318 -C_band2.inp 1 1.0E-12 -45.08915810850318 -C_band3.inp 1 1.0E-12 -45.08903830920785 -ccn1.inp 69 1.0E-04 12.8455 -ccn2.inp 69 1.0E-04 12.8456 -ccn3.inp 69 1.0E-04 3.7586 -ccn4.inp 69 1.0E-04 3.7586 -cc2_lri.inp 1 8.0E-10 -55.63725190467995 -#EOF diff --git a/tests/QS/regtest-kp-2/TEST_FILES.toml b/tests/QS/regtest-kp-2/TEST_FILES.toml new file mode 100644 index 0000000000..9c52af9f1f --- /dev/null +++ b/tests/QS/regtest-kp-2/TEST_FILES.toml @@ -0,0 +1,22 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"Ar_1.inp" = [] +"Ar_2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1055.79170847275986}] +"Ar_3.inp" = [{matcher="M001", tol=1.0E-12, ref=-1055.30526447136890}] +"Al_1_4.inp" = [{matcher="M001", tol=4.0E-12, ref=-8.27931596571888}] +"H_sym.inp" = [] +"cc1.inp" = [{matcher="M001", tol=1.0E-12, ref=-45.64761389790363}] +"cc2.inp" = [{matcher="M001", tol=1.0E-12, ref=-46.03625569798420}] +"C_bs.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.26359819446578}] +"C_band1.inp" = [{matcher="M001", tol=1.0E-12, ref=-45.08915810850318}] +"C_band2.inp" = [{matcher="M001", tol=1.0E-12, ref=-45.08915810850318}] +"C_band3.inp" = [{matcher="M001", tol=1.0E-12, ref=-45.08903830920785}] +"ccn1.inp" = [{matcher="M069", tol=1.0E-04, ref=12.8455}] +"ccn2.inp" = [{matcher="M069", tol=1.0E-04, ref=12.8456}] +"ccn3.inp" = [{matcher="M069", tol=1.0E-04, ref=3.7586}] +"ccn4.inp" = [{matcher="M069", tol=1.0E-04, ref=3.7586}] +"cc2_lri.inp" = [{matcher="M001", tol=8.0E-10, ref=-55.63725190467995}] +#EOF diff --git a/tests/QS/regtest-kp-3/TEST_FILES b/tests/QS/regtest-kp-3/TEST_FILES.toml similarity index 74% rename from tests/QS/regtest-kp-3/TEST_FILES rename to tests/QS/regtest-kp-3/TEST_FILES.toml index 8ef473a71f..15cbf1405c 100644 --- a/tests/QS/regtest-kp-3/TEST_FILES +++ b/tests/QS/regtest-kp-3/TEST_FILES.toml @@ -3,8 +3,8 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -cc1.inp 1 1.0E-12 -45.38964266770495 -bn1.inp 94 1.0E-14 27 +"cc1.inp" = [{matcher="M001", tol=1.0E-12, ref=-45.38964266770495}] +"bn1.inp" = [{matcher="M094", tol=1.0E-14, ref=27}] #cc2.inp 1 1.0E-12 -45.38989062944852 #cc3.inp 1 1.0E-12 -45.38990176407365 #cc4.inp 1 1.0E-12 -45.38975726647867 diff --git a/tests/QS/regtest-kp-hfx-ri-2/TEST_FILES b/tests/QS/regtest-kp-hfx-ri-2/TEST_FILES deleted file mode 100644 index 1958b7eebf..0000000000 --- a/tests/QS/regtest-kp-hfx-ri-2/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -diamond_gapw_tc.inp 11 1.0E-10 -75.016281067533328 -diamond_gpw_stress.inp 31 1.0E-8 -4.12844314823E+03 -hBN_gapw_ovlp.inp 11 1.0E-10 -86.260185593662356 -hBN_gpw_pbe0.inp 11 1.0E-10 -8.628406066722894 -LiH_gapw_stress.inp 31 1.0E-8 -2.20168679931E+04 -He_debug.inp 0 diff --git a/tests/QS/regtest-kp-hfx-ri-2/TEST_FILES.toml b/tests/QS/regtest-kp-hfx-ri-2/TEST_FILES.toml new file mode 100644 index 0000000000..a81e53e341 --- /dev/null +++ b/tests/QS/regtest-kp-hfx-ri-2/TEST_FILES.toml @@ -0,0 +1,6 @@ +"diamond_gapw_tc.inp" = [{matcher="M011", tol=1.0E-10, ref=-75.016281067533328}] +"diamond_gpw_stress.inp" = [{matcher="M031", tol=1.0E-8, ref=-4.12844314823E+03}] +"hBN_gapw_ovlp.inp" = [{matcher="M011", tol=1.0E-10, ref=-86.260185593662356}] +"hBN_gpw_pbe0.inp" = [{matcher="M011", tol=1.0E-10, ref=-8.628406066722894}] +"LiH_gapw_stress.inp" = [{matcher="M031", tol=1.0E-8, ref=-2.20168679931E+04}] +"He_debug.inp" = [] diff --git a/tests/QS/regtest-kp-hfx-ri-admm-2/TEST_FILES b/tests/QS/regtest-kp-hfx-ri-admm-2/TEST_FILES deleted file mode 100644 index f6082ef61c..0000000000 --- a/tests/QS/regtest-kp-hfx-ri-admm-2/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -hBN_gpw_pbe0.inp 11 1.0E-10 -8.627502654876013 -LiH_gapw_pbex.inp 11 1.0E-10 -7.774042231360941 -LiH_gpw_none.inp 11 1.0E-10 -5.383857047510018 -hBN_gapw_lsd_stress.inp 31 1.0E-8 -1.24548924781E+04 -diamond_admmp.inp 11 1.0E-10 -8.244883910014904 -diamond_admms.inp 11 1.0E-10 -79.738004880335254 -diamond_admmq.inp 31 1.0E-8 -5.01813876744E+04 diff --git a/tests/QS/regtest-kp-hfx-ri-admm-2/TEST_FILES.toml b/tests/QS/regtest-kp-hfx-ri-admm-2/TEST_FILES.toml new file mode 100644 index 0000000000..6151cc1f39 --- /dev/null +++ b/tests/QS/regtest-kp-hfx-ri-admm-2/TEST_FILES.toml @@ -0,0 +1,7 @@ +"hBN_gpw_pbe0.inp" = [{matcher="M011", tol=1.0E-10, ref=-8.627502654876013}] +"LiH_gapw_pbex.inp" = [{matcher="M011", tol=1.0E-10, ref=-7.774042231360941}] +"LiH_gpw_none.inp" = [{matcher="M011", tol=1.0E-10, ref=-5.383857047510018}] +"hBN_gapw_lsd_stress.inp" = [{matcher="M031", tol=1.0E-8, ref=-1.24548924781E+04}] +"diamond_admmp.inp" = [{matcher="M011", tol=1.0E-10, ref=-8.244883910014904}] +"diamond_admms.inp" = [{matcher="M011", tol=1.0E-10, ref=-79.738004880335254}] +"diamond_admmq.inp" = [{matcher="M031", tol=1.0E-8, ref=-5.01813876744E+04}] diff --git a/tests/QS/regtest-kp-hfx-ri-admm/TEST_FILES b/tests/QS/regtest-kp-hfx-ri-admm/TEST_FILES deleted file mode 100644 index 708c723c1c..0000000000 --- a/tests/QS/regtest-kp-hfx-ri-admm/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -hBN_gapw_lsd.inp 11 1.0E-10 -12.026095275245570 -hBN_gpw_pbe0.inp 11 1.0E-10 -11.419680658874068 -LiH_gapw_pbex.inp 11 1.0E-10 -7.646121340276992 -LiH_gpw_none.inp 11 1.0E-10 -6.189964615449504 -diamond_admmp.inp 11 1.0E-10 -9.597066989878867 -diamond_admmq.inp 11 1.0E-10 -10.061483261353713 -diamond_admms.inp 11 1.0E-10 -79.262739163622967 diff --git a/tests/QS/regtest-kp-hfx-ri-admm/TEST_FILES.toml b/tests/QS/regtest-kp-hfx-ri-admm/TEST_FILES.toml new file mode 100644 index 0000000000..21e8c33c5f --- /dev/null +++ b/tests/QS/regtest-kp-hfx-ri-admm/TEST_FILES.toml @@ -0,0 +1,7 @@ +"hBN_gapw_lsd.inp" = [{matcher="M011", tol=1.0E-10, ref=-12.026095275245570}] +"hBN_gpw_pbe0.inp" = [{matcher="M011", tol=1.0E-10, ref=-11.419680658874068}] +"LiH_gapw_pbex.inp" = [{matcher="M011", tol=1.0E-10, ref=-7.646121340276992}] +"LiH_gpw_none.inp" = [{matcher="M011", tol=1.0E-10, ref=-6.189964615449504}] +"diamond_admmp.inp" = [{matcher="M011", tol=1.0E-10, ref=-9.597066989878867}] +"diamond_admmq.inp" = [{matcher="M011", tol=1.0E-10, ref=-10.061483261353713}] +"diamond_admms.inp" = [{matcher="M011", tol=1.0E-10, ref=-79.262739163622967}] diff --git a/tests/QS/regtest-kp-hfx-ri/TEST_FILES b/tests/QS/regtest-kp-hfx-ri/TEST_FILES deleted file mode 100644 index ac629f2653..0000000000 --- a/tests/QS/regtest-kp-hfx-ri/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -diamond_gapw_tc.inp 11 1.0E-10 -75.317785150617567 -diamond_gpw_extRI.inp 11 1.0E-10 -8.128239211260716 -hBN_gapw_ovlp.inp 11 1.0E-10 -86.213599739489808 -hBN_gapw_tc.inp 11 1.0E-10 -77.588144157636464 -hBN_gpw_pbe0.inp 11 1.0E-10 -11.615352808149828 diff --git a/tests/QS/regtest-kp-hfx-ri/TEST_FILES.toml b/tests/QS/regtest-kp-hfx-ri/TEST_FILES.toml new file mode 100644 index 0000000000..8469200ef2 --- /dev/null +++ b/tests/QS/regtest-kp-hfx-ri/TEST_FILES.toml @@ -0,0 +1,5 @@ +"diamond_gapw_tc.inp" = [{matcher="M011", tol=1.0E-10, ref=-75.317785150617567}] +"diamond_gpw_extRI.inp" = [{matcher="M011", tol=1.0E-10, ref=-8.128239211260716}] +"hBN_gapw_ovlp.inp" = [{matcher="M011", tol=1.0E-10, ref=-86.213599739489808}] +"hBN_gapw_tc.inp" = [{matcher="M011", tol=1.0E-10, ref=-77.588144157636464}] +"hBN_gpw_pbe0.inp" = [{matcher="M011", tol=1.0E-10, ref=-11.615352808149828}] diff --git a/tests/QS/regtest-libxc/TEST_FILES b/tests/QS/regtest-libxc/TEST_FILES deleted file mode 100644 index a40eb2a988..0000000000 --- a/tests/QS/regtest-libxc/TEST_FILES +++ /dev/null @@ -1,22 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -H2O-hybrid-b3lyp_libxc_uks.inp 1 3e-14 -76.41035426581175 -H2O_pbe_libxc_tddfpt-s.inp 1 6e-14 -17.23116251470402 -H2O_lda_libxc_tddfpt-s.inp 1 2e-14 -17.13289833455457 -H2O_pbe_libxc_tddfpt-t_uks.inp 1 2e-14 -17.23116251474715 -H2O-hybrid-b3lyp_libxc.inp 1 3e-14 -76.41035426581175 -H2O-hybrid-wb97mv-libxc.inp 1 2e-14 -76.39611446074743 -H2O-hybrid-cam-lda0.inp 1 3e-14 -76.47215215214956 -H2O_lda_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.13289833455855 -H2O-tpssx_libxc.inp 1 3e-13 -33.88300963208589 -diamond_br89_libxc_uks.inp 1 7e-14 -11.06630465114328 -diamond_br89_libxc.inp 1 7e-14 -11.06581270880638 -# tpss new input -H2O-tpss_lsd.inp 1 3e-13 -34.34060245665712 -# wb97X2 functional parametrizations -H2O-hybrid-wb97x2lp-libxc.inp 1 3e-8 -16.89949370057707 -H2O-hybrid-wb97x2tqz-libxc.inp 1 4e-8 -16.91942374633053 -#EOF diff --git a/tests/QS/regtest-libxc/TEST_FILES.toml b/tests/QS/regtest-libxc/TEST_FILES.toml new file mode 100644 index 0000000000..2424a58620 --- /dev/null +++ b/tests/QS/regtest-libxc/TEST_FILES.toml @@ -0,0 +1,22 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O-hybrid-b3lyp_libxc_uks.inp" = [{matcher="M001", tol=3e-14, ref=-76.41035426581175}] +"H2O_pbe_libxc_tddfpt-s.inp" = [{matcher="M001", tol=6e-14, ref=-17.23116251470402}] +"H2O_lda_libxc_tddfpt-s.inp" = [{matcher="M001", tol=2e-14, ref=-17.13289833455457}] +"H2O_pbe_libxc_tddfpt-t_uks.inp" = [{matcher="M001", tol=2e-14, ref=-17.23116251474715}] +"H2O-hybrid-b3lyp_libxc.inp" = [{matcher="M001", tol=3e-14, ref=-76.41035426581175}] +"H2O-hybrid-wb97mv-libxc.inp" = [{matcher="M001", tol=2e-14, ref=-76.39611446074743}] +"H2O-hybrid-cam-lda0.inp" = [{matcher="M001", tol=3e-14, ref=-76.47215215214956}] +"H2O_lda_libxc_tddfpt-t_uks.inp" = [{matcher="M001", tol=1.0E-14, ref=-17.13289833455855}] +"H2O-tpssx_libxc.inp" = [{matcher="M001", tol=3e-13, ref=-33.88300963208589}] +"diamond_br89_libxc_uks.inp" = [{matcher="M001", tol=7e-14, ref=-11.06630465114328}] +"diamond_br89_libxc.inp" = [{matcher="M001", tol=7e-14, ref=-11.06581270880638}] +# tpss new input +"H2O-tpss_lsd.inp" = [{matcher="M001", tol=3e-13, ref=-34.34060245665712}] +# wb97X2 functional parametrizations +"H2O-hybrid-wb97x2lp-libxc.inp" = [{matcher="M001", tol=3e-8, ref=-16.89949370057707}] +"H2O-hybrid-wb97x2tqz-libxc.inp" = [{matcher="M001", tol=4e-8, ref=-16.91942374633053}] +#EOF diff --git a/tests/QS/regtest-linearscaling/TEST_FILES b/tests/QS/regtest-linearscaling/TEST_FILES deleted file mode 100644 index 130f8bf473..0000000000 --- a/tests/QS/regtest-linearscaling/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -test-shrt.inp 0 -w3-filter.inp 1 8.0E-13 -51.14051793253244 -w3-filter-2.inp 1 7e-14 -78.30555080313505 -#EOF diff --git a/tests/QS/regtest-linearscaling/TEST_FILES.toml b/tests/QS/regtest-linearscaling/TEST_FILES.toml new file mode 100644 index 0000000000..91414a5a45 --- /dev/null +++ b/tests/QS/regtest-linearscaling/TEST_FILES.toml @@ -0,0 +1,9 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"test-shrt.inp" = [] +"w3-filter.inp" = [{matcher="M001", tol=8.0E-13, ref=-51.14051793253244}] +"w3-filter-2.inp" = [{matcher="M001", tol=7e-14, ref=-78.30555080313505}] +#EOF diff --git a/tests/QS/regtest-loc_powf/TEST_FILES b/tests/QS/regtest-loc_powf/TEST_FILES.toml similarity index 72% rename from tests/QS/regtest-loc_powf/TEST_FILES rename to tests/QS/regtest-loc_powf/TEST_FILES.toml index 5a2475a6b8..064db607a9 100644 --- a/tests/QS/regtest-loc_powf/TEST_FILES +++ b/tests/QS/regtest-loc_powf/TEST_FILES.toml @@ -2,5 +2,5 @@ # the second field tells which option from cp2k/tests/TEST_TYPES must be grepped to verify the results # 3rd field ---> tolerance # 4th field ---> reference result -run.inp 99 1.0e-02 94.0 +"run.inp" = [{matcher="M099", tol=1.0e-02, ref=94.0}] #EOF diff --git a/tests/QS/regtest-lrigpw-2/TEST_FILES b/tests/QS/regtest-lrigpw-2/TEST_FILES deleted file mode 100644 index a649d284f5..0000000000 --- a/tests/QS/regtest-lrigpw-2/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# LRIGPW -2H2O_dpa_1.inp 1 5e-07 -34.38600444246472 -2H2O_dpa_2.inp 1 5e-07 -34.38595551085087 -2H2O_dpa_3.inp 1 5e-08 -34.38555829255533 -2H2O_dpa_4.inp 1 5e-08 -34.32111657805251 -2H2O_dpa_5.inp 1 5e-08 -34.38555820284390 -2H2O_dpa_6.inp 1 5e-08 -34.32111650834393 -#EOF diff --git a/tests/QS/regtest-lrigpw-2/TEST_FILES.toml b/tests/QS/regtest-lrigpw-2/TEST_FILES.toml new file mode 100644 index 0000000000..6faad0fb68 --- /dev/null +++ b/tests/QS/regtest-lrigpw-2/TEST_FILES.toml @@ -0,0 +1,13 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# LRIGPW +"2H2O_dpa_1.inp" = [{matcher="M001", tol=5e-07, ref=-34.38600444246472}] +"2H2O_dpa_2.inp" = [{matcher="M001", tol=5e-07, ref=-34.38595551085087}] +"2H2O_dpa_3.inp" = [{matcher="M001", tol=5e-08, ref=-34.38555829255533}] +"2H2O_dpa_4.inp" = [{matcher="M001", tol=5e-08, ref=-34.32111657805251}] +"2H2O_dpa_5.inp" = [{matcher="M001", tol=5e-08, ref=-34.38555820284390}] +"2H2O_dpa_6.inp" = [{matcher="M001", tol=5e-08, ref=-34.32111650834393}] +#EOF diff --git a/tests/QS/regtest-lrigpw/TEST_FILES b/tests/QS/regtest-lrigpw/TEST_FILES deleted file mode 100644 index e04ee825c9..0000000000 --- a/tests/QS/regtest-lrigpw/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# 46 compares final value of Powell optimization -# for details see cp2k/tools/do_regtest -# LRIGPW -H2He_tz2p_lri.inp 1 6e-11 -3.85505731292736 -H2_tz2p_lri_diag.inp 1 4e-11 -1.05776908391943 -H2_tz2p_lri_ot.inp 1 4e-11 -1.10263848158573 -O2_opt_lribas.inp 46 1.0E-14 0.0001055025 -O2_opt_lribas_contract.inp 46 1.0E-14 0.0107132670 -O2_debug_ints.inp 0 -H2O_lri_stress.inp 1 6e-13 -17.14960221355828 -H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622380567 -H2O_lri_shg.inp 1 5e-13 -10.25090613732518 -H2O_lri_molopt.inp 1 1e-07 -17.16069016913325 -H2O_lri_ppl.inp 72 2e-06 9.61688740E-04 -#EOF diff --git a/tests/QS/regtest-lrigpw/TEST_FILES.toml b/tests/QS/regtest-lrigpw/TEST_FILES.toml new file mode 100644 index 0000000000..5fb2ef2eaf --- /dev/null +++ b/tests/QS/regtest-lrigpw/TEST_FILES.toml @@ -0,0 +1,19 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# 46 compares final value of Powell optimization +# for details see cp2k/tools/do_regtest +# LRIGPW +"H2He_tz2p_lri.inp" = [{matcher="M001", tol=6e-11, ref=-3.85505731292736}] +"H2_tz2p_lri_diag.inp" = [{matcher="M001", tol=4e-11, ref=-1.05776908391943}] +"H2_tz2p_lri_ot.inp" = [{matcher="M001", tol=4e-11, ref=-1.10263848158573}] +"O2_opt_lribas.inp" = [{matcher="M046", tol=1.0E-14, ref=0.0001055025}] +"O2_opt_lribas_contract.inp" = [{matcher="M046", tol=1.0E-14, ref=0.0107132670}] +"O2_debug_ints.inp" = [] +"H2O_lri_stress.inp" = [{matcher="M001", tol=6e-13, ref=-17.14960221355828}] +"H2O_lri_inv_autoselect.inp" = [{matcher="M001", tol=6e-13, ref=-17.14529622380567}] +"H2O_lri_shg.inp" = [{matcher="M001", tol=5e-13, ref=-10.25090613732518}] +"H2O_lri_molopt.inp" = [{matcher="M001", tol=1e-07, ref=-17.16069016913325}] +"H2O_lri_ppl.inp" = [{matcher="M072", tol=2e-06, ref=9.61688740E-04}] +#EOF diff --git a/tests/QS/regtest-ls-rtp/TEST_FILES b/tests/QS/regtest-ls-rtp/TEST_FILES deleted file mode 100644 index b15b63576a..0000000000 --- a/tests/QS/regtest-ls-rtp/TEST_FILES +++ /dev/null @@ -1,21 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# test mulliken constraints -H2O-ls-emd.inp 1 1e-11 -17.08906866085189 -H2O-ls-emd-ewindow.inp 67 2e-11 0.05293807927656 -H2O-ls-emd-ngs.inp 1 2e-14 -17.02550719518036 -H2O-ls-rtp-bch.inp 1 3e-14 -17.08907706662020 -H2O-ls-rtp.inp 1 6e-14 -17.08907732641316 -H2O-ls-rtp-scf-restart.inp 1 6e-14 -17.08907732641317 -H2O-ls-emd-scf-restart.inp 1 1e-11 -17.08906866085163 -H2O-ls-emd-mcweeny.inp 1 1e-11 -17.08906866085162 -H2O-ls-emd-mcweeny-rt-restart.inp 1 1e-11 -17.08905987362605 -emd-KG.inp 1 1e-14 -18.11820186591314 -H2plus-ls-rtp.inp 1 2e-12 -0.52809706445746 -H2plus-ls-rtp2.inp 1 3e-13 -0.53624161700164 -H2O-ls-emd-mixing.inp 1 2e-11 -17.08894042116007 -Ar_mixed_aa_planar-rtp-osc-field.inp 1 8e-13 -21.07372556817139 -#EOF diff --git a/tests/QS/regtest-ls-rtp/TEST_FILES.toml b/tests/QS/regtest-ls-rtp/TEST_FILES.toml new file mode 100644 index 0000000000..2a6c6d7fea --- /dev/null +++ b/tests/QS/regtest-ls-rtp/TEST_FILES.toml @@ -0,0 +1,21 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# test mulliken constraints +"H2O-ls-emd.inp" = [{matcher="M001", tol=1e-11, ref=-17.08906866085189}] +"H2O-ls-emd-ewindow.inp" = [{matcher="M067", tol=2e-11, ref=0.05293807927656}] +"H2O-ls-emd-ngs.inp" = [{matcher="M001", tol=2e-14, ref=-17.02550719518036}] +"H2O-ls-rtp-bch.inp" = [{matcher="M001", tol=3e-14, ref=-17.08907706662020}] +"H2O-ls-rtp.inp" = [{matcher="M001", tol=6e-14, ref=-17.08907732641316}] +"H2O-ls-rtp-scf-restart.inp" = [{matcher="M001", tol=6e-14, ref=-17.08907732641317}] +"H2O-ls-emd-scf-restart.inp" = [{matcher="M001", tol=1e-11, ref=-17.08906866085163}] +"H2O-ls-emd-mcweeny.inp" = [{matcher="M001", tol=1e-11, ref=-17.08906866085162}] +"H2O-ls-emd-mcweeny-rt-restart.inp" = [{matcher="M001", tol=1e-11, ref=-17.08905987362605}] +"emd-KG.inp" = [{matcher="M001", tol=1e-14, ref=-18.11820186591314}] +"H2plus-ls-rtp.inp" = [{matcher="M001", tol=2e-12, ref=-0.52809706445746}] +"H2plus-ls-rtp2.inp" = [{matcher="M001", tol=3e-13, ref=-0.53624161700164}] +"H2O-ls-emd-mixing.inp" = [{matcher="M001", tol=2e-11, ref=-17.08894042116007}] +"Ar_mixed_aa_planar-rtp-osc-field.inp" = [{matcher="M001", tol=8e-13, ref=-21.07372556817139}] +#EOF diff --git a/tests/QS/regtest-lsroks/TEST_FILES b/tests/QS/regtest-lsroks/TEST_FILES deleted file mode 100644 index 1c5ecc42c0..0000000000 --- a/tests/QS/regtest-lsroks/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -O2.inp 1 1e-12 -31.38777641185785 -O2_pbe0.inp 1 1e-12 -31.93896892726076 -#O2_loc_wan_jac.inp 99 1e-10 13.2816505274 -#mO2_mo_cubes.inp 11 1e-12 -31.387776411857825 -ch2o_rs.inp 1 2e-08 -22.5843713873 -ch2o_hf.inp 1 2e-08 -22.0854638839 -#EOF diff --git a/tests/QS/regtest-lsroks/TEST_FILES.toml b/tests/QS/regtest-lsroks/TEST_FILES.toml new file mode 100644 index 0000000000..26e877d0cc --- /dev/null +++ b/tests/QS/regtest-lsroks/TEST_FILES.toml @@ -0,0 +1,7 @@ +"O2.inp" = [{matcher="M001", tol=1e-12, ref=-31.38777641185785}] +"O2_pbe0.inp" = [{matcher="M001", tol=1e-12, ref=-31.93896892726076}] +#O2_loc_wan_jac.inp 99 1e-10 13.2816505274 +#mO2_mo_cubes.inp 11 1e-12 -31.387776411857825 +"ch2o_rs.inp" = [{matcher="M001", tol=2e-08, ref=-22.5843713873}] +"ch2o_hf.inp" = [{matcher="M001", tol=2e-08, ref=-22.0854638839}] +#EOF diff --git a/tests/QS/regtest-lvlshift/TEST_FILES b/tests/QS/regtest-lvlshift/TEST_FILES deleted file mode 100644 index de175e9b96..0000000000 --- a/tests/QS/regtest-lvlshift/TEST_FILES +++ /dev/null @@ -1,23 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -# check that the level shifting technique has no influence on total energy and HOMO-LUMO gap -# METHOD gpw ; CHOLESKY inverse -c2h2-gpw-inverse.inp 1 1.0E-12 -12.47387109223699 -c2h2-gpw-inverse.inp 52 1.0E-8 0.261219 -# METHOD gpw ; CHOLESKY off -c2h2-gpw-off.inp 1 1.0E-12 -12.47387109223699 -c2h2-gpw-off.inp 52 1.0E-8 0.261219 -# METHOD gpw ; CHOLESKY off, EPS_EIGVAL 1.0E-1 to check reduction -c2h2-gpw-off_svd.inp 1 1.0E-12 -12.36315070103809 -c2h2-gpw-off_svd.inp 52 1.0E-8 0.299207 -# METHOD gpw ; CHOLESKY reduce -c2h2-gpw-reduce.inp 1 1.0E-12 -12.47387109223699 -c2h2-gpw-reduce.inp 52 1.0E-8 0.261219 -# METHOD gpw ; CHOLESKY restore -c2h2-gpw-restore.inp 1 1.0E-12 -12.47387109223699 -c2h2-gpw-restore.inp 52 1.0E-8 0.261219 -#EOF diff --git a/tests/QS/regtest-lvlshift/TEST_FILES.toml b/tests/QS/regtest-lvlshift/TEST_FILES.toml new file mode 100644 index 0000000000..90c80af8aa --- /dev/null +++ b/tests/QS/regtest-lvlshift/TEST_FILES.toml @@ -0,0 +1,28 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +# check that the level shifting technique has no influence on total energy and HOMO-LUMO gap +# METHOD gpw ; CHOLESKY inverse +"c2h2-gpw-inverse.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.47387109223699}, + {matcher="M052", tol=1.0E-8, ref=0.261219}] + +# METHOD gpw ; CHOLESKY off +"c2h2-gpw-off.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.47387109223699}, + {matcher="M052", tol=1.0E-8, ref=0.261219}] + +# METHOD gpw ; CHOLESKY off, EPS_EIGVAL 1.0E-1 to check reduction +"c2h2-gpw-off_svd.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.36315070103809}, + {matcher="M052", tol=1.0E-8, ref=0.299207}] + +# METHOD gpw ; CHOLESKY reduce +"c2h2-gpw-reduce.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.47387109223699}, + {matcher="M052", tol=1.0E-8, ref=0.261219}] + +# METHOD gpw ; CHOLESKY restore +"c2h2-gpw-restore.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.47387109223699}, + {matcher="M052", tol=1.0E-8, ref=0.261219}] + +#EOF diff --git a/tests/QS/regtest-md-extrap/TEST_FILES b/tests/QS/regtest-md-extrap/TEST_FILES deleted file mode 100644 index 5046b5ac6d..0000000000 --- a/tests/QS/regtest-md-extrap/TEST_FILES +++ /dev/null @@ -1,26 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -extrap-1.inp 1 7e-08 -34.297439482884457 -extrap-2.inp 1 7e-08 -34.297439732627240 -extrap-3.inp 1 7e-08 -34.297439732592210 -extrap-4.inp 1 7e-08 -34.297439623799605 -extrap-5.inp 1 7e-08 -34.297439732592210 -extrap-6.inp 1 7e-08 -34.297439966431330 -extrap-7.inp 1 7e-08 -34.297439359864754 -extrap-8.inp 1 7e-08 -34.297438185249540 -extrap-9.inp 1 7e-08 -34.297439690709957 -extrap-10.inp 1 7e-08 -34.297439732592210 -extrap-1-far.inp 1 4e-07 -34.037891375210037 -extrap-2-far.inp 1 4e-07 -34.037891355615457 -extrap-3-far.inp 1 4e-07 -34.037891355667090 -extrap-4-far.inp 1 4e-07 -34.037891355665508 -extrap-5-far.inp 1 4e-07 -34.037891355667090 -extrap-6-far.inp 1 4e-07 -34.037891239250060 -extrap-7-far.inp 1 4e-07 -34.037891330267698 -extrap-8-far.inp 1 4e-07 -34.037891355666268 -extrap-9-far.inp 1 4e-07 -34.037891566935699 -extrap-10-far.inp 1 4e-07 -34.037891355667090 -#EOF diff --git a/tests/QS/regtest-md-extrap/TEST_FILES.toml b/tests/QS/regtest-md-extrap/TEST_FILES.toml new file mode 100644 index 0000000000..05c7538bfb --- /dev/null +++ b/tests/QS/regtest-md-extrap/TEST_FILES.toml @@ -0,0 +1,26 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"extrap-1.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439482884457}] +"extrap-2.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439732627240}] +"extrap-3.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439732592210}] +"extrap-4.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439623799605}] +"extrap-5.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439732592210}] +"extrap-6.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439966431330}] +"extrap-7.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439359864754}] +"extrap-8.inp" = [{matcher="M001", tol=7e-08, ref=-34.297438185249540}] +"extrap-9.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439690709957}] +"extrap-10.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439732592210}] +"extrap-1-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891375210037}] +"extrap-2-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355615457}] +"extrap-3-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355667090}] +"extrap-4-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355665508}] +"extrap-5-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355667090}] +"extrap-6-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891239250060}] +"extrap-7-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891330267698}] +"extrap-8-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355666268}] +"extrap-9-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891566935699}] +"extrap-10-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355667090}] +#EOF diff --git a/tests/QS/regtest-md-lgvregion/TEST_FILES b/tests/QS/regtest-md-lgvregion/TEST_FILES deleted file mode 100644 index 36c63affcc..0000000000 --- a/tests/QS/regtest-md-lgvregion/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -langevin_regions-1.inp 1 4e-09 -34.28350497029994 -langevin_regions-2.inp 1 9e-09 -34.29678091854693 -langevin_regions-3.inp 1 4e-09 -34.28350497029994 -langevin_regions-4.inp 1 9e-09 -34.28727330165907 -langevin_regions-5.inp 1 9e-09 -34.36743837327933 -langevin_regions-6.inp 1 9e-09 -34.36335813030992 -langevin_regions-7.inp 1 9e-09 -34.37404120268130 -#EOF diff --git a/tests/QS/regtest-md-lgvregion/TEST_FILES.toml b/tests/QS/regtest-md-lgvregion/TEST_FILES.toml new file mode 100644 index 0000000000..60db05d265 --- /dev/null +++ b/tests/QS/regtest-md-lgvregion/TEST_FILES.toml @@ -0,0 +1,13 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"langevin_regions-1.inp" = [{matcher="M001", tol=4e-09, ref=-34.28350497029994}] +"langevin_regions-2.inp" = [{matcher="M001", tol=9e-09, ref=-34.29678091854693}] +"langevin_regions-3.inp" = [{matcher="M001", tol=4e-09, ref=-34.28350497029994}] +"langevin_regions-4.inp" = [{matcher="M001", tol=9e-09, ref=-34.28727330165907}] +"langevin_regions-5.inp" = [{matcher="M001", tol=9e-09, ref=-34.36743837327933}] +"langevin_regions-6.inp" = [{matcher="M001", tol=9e-09, ref=-34.36335813030992}] +"langevin_regions-7.inp" = [{matcher="M001", tol=9e-09, ref=-34.37404120268130}] +#EOF diff --git a/tests/QS/regtest-meta/TEST_FILES b/tests/QS/regtest-meta/TEST_FILES deleted file mode 100644 index 85f5a2751f..0000000000 --- a/tests/QS/regtest-meta/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -H2O-IP-meta.inp 2 2e-11 -0.171588390000E+02 -acid_water_meta.inp 1 8e-14 -79.84585655596871 -#EOF diff --git a/tests/QS/regtest-meta/TEST_FILES.toml b/tests/QS/regtest-meta/TEST_FILES.toml new file mode 100644 index 0000000000..ea05409b48 --- /dev/null +++ b/tests/QS/regtest-meta/TEST_FILES.toml @@ -0,0 +1,8 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O-IP-meta.inp" = [{matcher="M002", tol=2e-11, ref=-0.171588390000E+02}] +"acid_water_meta.inp" = [{matcher="M001", tol=8e-14, ref=-79.84585655596871}] +#EOF diff --git a/tests/QS/regtest-mom-1/TEST_FILES b/tests/QS/regtest-mom-1/TEST_FILES.toml similarity index 57% rename from tests/QS/regtest-mom-1/TEST_FILES rename to tests/QS/regtest-mom-1/TEST_FILES.toml index aa2c85b220..08849870ee 100644 --- a/tests/QS/regtest-mom-1/TEST_FILES +++ b/tests/QS/regtest-mom-1/TEST_FILES.toml @@ -8,19 +8,19 @@ # number of active electrons : 8 # excitation multiplicity C2v_irreducible_representation # ground state singlet A1 -h2o_pbe_gs.inp 1 1.0E-07 -17.22362524406253 +"h2o_pbe_gs.inp" = [{matcher="M001", tol=1.0E-07, ref=-17.22362524406253}] # 4 (alpha) -> 5 (alpha) singlet B1 -h2o_pbe_mom_s1.inp 1 1.0E-07 -16.95846444424902 +"h2o_pbe_mom_s1.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.95846444424902}] # 3 (alpha) -> 5 (alpha) singlet A1 -h2o_pbe_mom_s2.inp 1 1.0E-07 -16.85959056542186 +"h2o_pbe_mom_s2.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.85959056542186}] # 4 (alpha) -> 6 (alpha) singlet A2 -h2o_pbe_mom_s3.inp 1 1.0E-07 -16.81975343064439 +"h2o_pbe_mom_s3.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.81975343064439}] # 4 (beta) -> 5 (alpha) triplet B1 -h2o_pbe_t1.inp 1 1.0E-07 -16.96729857609427 +"h2o_pbe_t1.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.96729857609427}] # 3 (beta) -> 5 (alpha) = 4 (beta) -> 5 (alpha) + # 3 (beta) -> 4 (beta) triplet A1 -h2o_pbe_mom_t2.inp 1 1.0E-07 -16.87080862223539 +"h2o_pbe_mom_t2.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.87080862223539}] # 4 (beta) -> 6 (alpha) = 4 (beta) -> 5 (alpha) + # 5 (alpha) -> 6 (alpha) triplet A2 -h2o_pbe_mom_t3.inp 1 1.0E-07 -16.82720533369756 +"h2o_pbe_mom_t3.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.82720533369756}] #EOF diff --git a/tests/QS/regtest-mom-2/TEST_FILES b/tests/QS/regtest-mom-2/TEST_FILES.toml similarity index 61% rename from tests/QS/regtest-mom-2/TEST_FILES rename to tests/QS/regtest-mom-2/TEST_FILES.toml index a1490b6959..9d9ee6a5d4 100644 --- a/tests/QS/regtest-mom-2/TEST_FILES +++ b/tests/QS/regtest-mom-2/TEST_FILES.toml @@ -8,14 +8,14 @@ # number of active electrons : 8 # excitation multiplicity C2v_irreducible_representation # ground state singlet A1 -h2o_pbe0_admm-none_gs.inp 1 1.0E-06 -17.24968568154571 +"h2o_pbe0_admm-none_gs.inp" = [{matcher="M001", tol=1.0E-06, ref=-17.24968568154571}] # 4 (alpha) -> 5 (alpha) singlet B1 -h2o_pbe0_admm-none_mom_s1.inp 1 1.0E-06 -16.94939353581146 +"h2o_pbe0_admm-none_mom_s1.inp" = [{matcher="M001", tol=1.0E-06, ref=-16.94939353581146}] # 3 (alpha) -> 5 (alpha) singlet A1 -h2o_pbe0_admm-none_mom_s2.inp 1 1.0E-06 -16.86211842868142 +"h2o_pbe0_admm-none_mom_s2.inp" = [{matcher="M001", tol=1.0E-06, ref=-16.86211842868142}] # 4 (beta) -> 5 (alpha) triplet B1 -h2o_pbe0_admm-none_t1.inp 1 1.0E-06 -16.96838171290687 +"h2o_pbe0_admm-none_t1.inp" = [{matcher="M001", tol=1.0E-06, ref=-16.96838171290687}] # 4 (beta) -> 6 (alpha) = 4 (beta) -> 5 (alpha) + # 5 (alpha) -> 6 (alpha) triplet A2 -h2o_pbe0_admm-none_mom_t2.inp 1 1.0E-06 -16.87134031959955 +"h2o_pbe0_admm-none_mom_t2.inp" = [{matcher="M001", tol=1.0E-06, ref=-16.87134031959955}] #EOF diff --git a/tests/QS/regtest-mp2-1/TEST_FILES b/tests/QS/regtest-mp2-1/TEST_FILES deleted file mode 100644 index c19d26150b..0000000000 --- a/tests/QS/regtest-mp2-1/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O-01.inp 11 3e-13 -76.26303523501241 -Li.inp 11 4e-13 -7.4428874636676667 -#EOF diff --git a/tests/QS/regtest-mp2-1/TEST_FILES.toml b/tests/QS/regtest-mp2-1/TEST_FILES.toml new file mode 100644 index 0000000000..2fe6b3f3ca --- /dev/null +++ b/tests/QS/regtest-mp2-1/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O-01.inp" = [{matcher="M011", tol=3e-13, ref=-76.26303523501241}] +"Li.inp" = [{matcher="M011", tol=4e-13, ref=-7.4428874636676667}] +#EOF diff --git a/tests/QS/regtest-mp2-2/TEST_FILES b/tests/QS/regtest-mp2-2/TEST_FILES deleted file mode 100644 index 230de851bd..0000000000 --- a/tests/QS/regtest-mp2-2/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -Ne2.inp 11 1e-13 -257.6386916124826 -H2O-02.inp 11 2e-13 -17.157097357548857 -#EOF diff --git a/tests/QS/regtest-mp2-2/TEST_FILES.toml b/tests/QS/regtest-mp2-2/TEST_FILES.toml new file mode 100644 index 0000000000..68e23ffaad --- /dev/null +++ b/tests/QS/regtest-mp2-2/TEST_FILES.toml @@ -0,0 +1,3 @@ +"Ne2.inp" = [{matcher="M011", tol=1e-13, ref=-257.6386916124826}] +"H2O-02.inp" = [{matcher="M011", tol=2e-13, ref=-17.157097357548857}] +#EOF diff --git a/tests/QS/regtest-mp2-3/TEST_FILES b/tests/QS/regtest-mp2-3/TEST_FILES deleted file mode 100644 index d889181308..0000000000 --- a/tests/QS/regtest-mp2-3/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O-03.inp 11 3e-13 -17.156342200276399 -CH3_GPW.inp 11 4e-13 -7.299545357477856 -#EOF diff --git a/tests/QS/regtest-mp2-3/TEST_FILES.toml b/tests/QS/regtest-mp2-3/TEST_FILES.toml new file mode 100644 index 0000000000..a96c47a309 --- /dev/null +++ b/tests/QS/regtest-mp2-3/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O-03.inp" = [{matcher="M011", tol=3e-13, ref=-17.156342200276399}] +"CH3_GPW.inp" = [{matcher="M011", tol=4e-13, ref=-7.299545357477856}] +#EOF diff --git a/tests/QS/regtest-mp2-4/TEST_FILES b/tests/QS/regtest-mp2-4/TEST_FILES deleted file mode 100644 index 5c6f1b1eda..0000000000 --- a/tests/QS/regtest-mp2-4/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_NO_HFX.inp 11 2e-13 -17.253519557463612 -H2O_ADMM_MP2.inp 11 2e-11 -17.098151921486696 -#EOF diff --git a/tests/QS/regtest-mp2-4/TEST_FILES.toml b/tests/QS/regtest-mp2-4/TEST_FILES.toml new file mode 100644 index 0000000000..f813f97cdd --- /dev/null +++ b/tests/QS/regtest-mp2-4/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_NO_HFX.inp" = [{matcher="M011", tol=2e-13, ref=-17.253519557463612}] +"H2O_ADMM_MP2.inp" = [{matcher="M011", tol=2e-11, ref=-17.098151921486696}] +#EOF diff --git a/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES b/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES deleted file mode 100644 index 88363ad0eb..0000000000 --- a/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -CH_grad_admm_default.inp 11 1e-08 -5.868029410906624 -H2O_grad_admm_default.inp 11 1e-08 -17.004795340787830 -#EOF diff --git a/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES.toml b/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES.toml new file mode 100644 index 0000000000..136937dcfc --- /dev/null +++ b/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES.toml @@ -0,0 +1,3 @@ +"CH_grad_admm_default.inp" = [{matcher="M011", tol=1e-08, ref=-5.868029410906624}] +"H2O_grad_admm_default.inp" = [{matcher="M011", tol=1e-08, ref=-17.004795340787830}] +#EOF diff --git a/tests/QS/regtest-mp2-admm-grad/TEST_FILES b/tests/QS/regtest-mp2-admm-grad/TEST_FILES deleted file mode 100644 index ad850858da..0000000000 --- a/tests/QS/regtest-mp2-admm-grad/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -H2O_grad_admm_none.inp 11 1e-08 -16.859419960981924 -CH_grad_admm_none.inp 11 1e-08 -5.846828413331910 -H2O_grad_admm.inp 11 1e-08 -16.879772701908799 -CH_grad_admm.inp 11 1e-08 -5.847427828405277 -#EOF diff --git a/tests/QS/regtest-mp2-admm-grad/TEST_FILES.toml b/tests/QS/regtest-mp2-admm-grad/TEST_FILES.toml new file mode 100644 index 0000000000..0f1396551b --- /dev/null +++ b/tests/QS/regtest-mp2-admm-grad/TEST_FILES.toml @@ -0,0 +1,5 @@ +"H2O_grad_admm_none.inp" = [{matcher="M011", tol=1e-08, ref=-16.859419960981924}] +"CH_grad_admm_none.inp" = [{matcher="M011", tol=1e-08, ref=-5.846828413331910}] +"H2O_grad_admm.inp" = [{matcher="M011", tol=1e-08, ref=-16.879772701908799}] +"CH_grad_admm.inp" = [{matcher="M011", tol=1e-08, ref=-5.847427828405277}] +#EOF diff --git a/tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES b/tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES deleted file mode 100644 index 8563401ce5..0000000000 --- a/tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_grad_admm_numerical.inp 31 1e-05 1.21339718776E+05 -CH_grad_admm_numerical.inp 31 1e-05 -1.25961610835E+05 -#EOF diff --git a/tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES.toml b/tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES.toml new file mode 100644 index 0000000000..1a111d0e3e --- /dev/null +++ b/tests/QS/regtest-mp2-admm-stress-numer/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_grad_admm_numerical.inp" = [{matcher="M031", tol=1e-05, ref=1.21339718776E+05}] +"CH_grad_admm_numerical.inp" = [{matcher="M031", tol=1e-05, ref=-1.25961610835E+05}] +#EOF diff --git a/tests/QS/regtest-mp2-admm-stress/TEST_FILES b/tests/QS/regtest-mp2-admm-stress/TEST_FILES deleted file mode 100644 index 599e96f499..0000000000 --- a/tests/QS/regtest-mp2-admm-stress/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -H2O_stress_admm_none.inp 31 1e-05 -8.79381855793E+04 -CH_stress_admm_none.inp 31 1e-05 -3.60943676817E+04 -H2O_stress_admm.inp 31 1e-05 -9.35745152260E+04 -CH_stress_admm.inp 31 2e-05 -3.52452919427E+04 -#EOF diff --git a/tests/QS/regtest-mp2-admm-stress/TEST_FILES.toml b/tests/QS/regtest-mp2-admm-stress/TEST_FILES.toml new file mode 100644 index 0000000000..a4a52ae013 --- /dev/null +++ b/tests/QS/regtest-mp2-admm-stress/TEST_FILES.toml @@ -0,0 +1,5 @@ +"H2O_stress_admm_none.inp" = [{matcher="M031", tol=1e-05, ref=-8.79381855793E+04}] +"CH_stress_admm_none.inp" = [{matcher="M031", tol=1e-05, ref=-3.60943676817E+04}] +"H2O_stress_admm.inp" = [{matcher="M031", tol=1e-05, ref=-9.35745152260E+04}] +"CH_stress_admm.inp" = [{matcher="M031", tol=2e-05, ref=-3.52452919427E+04}] +#EOF diff --git a/tests/QS/regtest-mp2-block/TEST_FILES b/tests/QS/regtest-mp2-block/TEST_FILES deleted file mode 100644 index e306e94a65..0000000000 --- a/tests/QS/regtest-mp2-block/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -H2O_block_mp2.inp 11 7e-08 -17.182557707513990 -CH3_block_mp2.inp 11 3e-10 -7.284101370683207 -H2O_block_lr.inp 11 3e-10 -16.850610874885060 -H2O_block_rpa.inp 11 3e-10 -17.145691221375799 -H2O_block_mp2_grad.inp 11 5e-08 -16.990049367524886 -H2O_block_sos_mp2_grad.inp 11 1e-07 -17.129600930195657 -H2O_block_rpa_grad.inp 11 1e-07 -17.504315036503410 -#EOF diff --git a/tests/QS/regtest-mp2-block/TEST_FILES.toml b/tests/QS/regtest-mp2-block/TEST_FILES.toml new file mode 100644 index 0000000000..59ede3d15a --- /dev/null +++ b/tests/QS/regtest-mp2-block/TEST_FILES.toml @@ -0,0 +1,8 @@ +"H2O_block_mp2.inp" = [{matcher="M011", tol=7e-08, ref=-17.182557707513990}] +"CH3_block_mp2.inp" = [{matcher="M011", tol=3e-10, ref=-7.284101370683207}] +"H2O_block_lr.inp" = [{matcher="M011", tol=3e-10, ref=-16.850610874885060}] +"H2O_block_rpa.inp" = [{matcher="M011", tol=3e-10, ref=-17.145691221375799}] +"H2O_block_mp2_grad.inp" = [{matcher="M011", tol=5e-08, ref=-16.990049367524886}] +"H2O_block_sos_mp2_grad.inp" = [{matcher="M011", tol=1e-07, ref=-17.129600930195657}] +"H2O_block_rpa_grad.inp" = [{matcher="M011", tol=1e-07, ref=-17.504315036503410}] +#EOF diff --git a/tests/QS/regtest-mp2-grad-1/TEST_FILES b/tests/QS/regtest-mp2-grad-1/TEST_FILES deleted file mode 100644 index c9b4a75590..0000000000 --- a/tests/QS/regtest-mp2-grad-1/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -H2O_grad_mme.inp 11 7e-09 -16.766973117914596 -H2O_grad_gpw.inp 11 7e-08 -16.990049367524886 -H2O_grad_gpw_single_group.inp 11 7e-08 -16.990049367524886 -HF_dipole.inp 11 7e-08 -24.660454660161033 -H2_H2_no_freeHFX.inp 11 2e-13 -2.307432149680968 -H2_MP2_debug.inp 11 1e-10 -1.146241031776841 -H2O_grad_ri-hfx.inp 11 7e-09 -16.764370375058888 -H2O_grad_blksize.inp 11 7e-08 -16.990049367524882 -#EOF diff --git a/tests/QS/regtest-mp2-grad-1/TEST_FILES.toml b/tests/QS/regtest-mp2-grad-1/TEST_FILES.toml new file mode 100644 index 0000000000..1723325a40 --- /dev/null +++ b/tests/QS/regtest-mp2-grad-1/TEST_FILES.toml @@ -0,0 +1,9 @@ +"H2O_grad_mme.inp" = [{matcher="M011", tol=7e-09, ref=-16.766973117914596}] +"H2O_grad_gpw.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049367524886}] +"H2O_grad_gpw_single_group.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049367524886}] +"HF_dipole.inp" = [{matcher="M011", tol=7e-08, ref=-24.660454660161033}] +"H2_H2_no_freeHFX.inp" = [{matcher="M011", tol=2e-13, ref=-2.307432149680968}] +"H2_MP2_debug.inp" = [{matcher="M011", tol=1e-10, ref=-1.146241031776841}] +"H2O_grad_ri-hfx.inp" = [{matcher="M011", tol=7e-09, ref=-16.764370375058888}] +"H2O_grad_blksize.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049367524882}] +#EOF diff --git a/tests/QS/regtest-mp2-grad-2/TEST_FILES b/tests/QS/regtest-mp2-grad-2/TEST_FILES deleted file mode 100644 index 3c1aa66cbf..0000000000 --- a/tests/QS/regtest-mp2-grad-2/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -O2_dyn.inp 11 2e-11 -31.519148246527070 -O2_dyn_mme.inp 72 1e-8 0.50585576 -CH_dyn_screen.inp 11 2e-04 -5.700357832727161 -CH_dyn_screen_single_group.inp 11 2e-04 -5.700357832727161 -MOM_MP2_geoopt.inp 11 4e-06 -13.969417268095397 -H2O_MD_mme.inp 11 5e-10 -17.056807583220188 -O2_dyn_ri-hfx.inp 11 1e-10 -31.518511363027905 -#EOF diff --git a/tests/QS/regtest-mp2-grad-2/TEST_FILES.toml b/tests/QS/regtest-mp2-grad-2/TEST_FILES.toml new file mode 100644 index 0000000000..95f0e8746b --- /dev/null +++ b/tests/QS/regtest-mp2-grad-2/TEST_FILES.toml @@ -0,0 +1,8 @@ +"O2_dyn.inp" = [{matcher="M011", tol=2e-11, ref=-31.519148246527070}] +"O2_dyn_mme.inp" = [{matcher="M072", tol=1e-8, ref=0.50585576}] +"CH_dyn_screen.inp" = [{matcher="M011", tol=2e-04, ref=-5.700357832727161}] +"CH_dyn_screen_single_group.inp" = [{matcher="M011", tol=2e-04, ref=-5.700357832727161}] +"MOM_MP2_geoopt.inp" = [{matcher="M011", tol=4e-06, ref=-13.969417268095397}] +"H2O_MD_mme.inp" = [{matcher="M011", tol=5e-10, ref=-17.056807583220188}] +"O2_dyn_ri-hfx.inp" = [{matcher="M011", tol=1e-10, ref=-31.518511363027905}] +#EOF diff --git a/tests/QS/regtest-mp2-grad-solvers/TEST_FILES b/tests/QS/regtest-mp2-grad-solvers/TEST_FILES deleted file mode 100644 index 4e50e90362..0000000000 --- a/tests/QS/regtest-mp2-grad-solvers/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -H2O_grad_cg.inp 11 8e-08 -16.990049776121932 -H2O_grad_sd.inp 11 7e-08 -16.990049436156660 -H2O_grad_pr.inp 11 7e-08 -16.990049239382305 -H2O_grad_richardson.inp 11 7e-08 -16.990050849715541 -H2O_grad_cg_enforce.inp 11 8e-08 -16.990049776121932 -H2O_grad_cg_recalc.inp 11 7e-08 -16.990049367524890 -#EOF diff --git a/tests/QS/regtest-mp2-grad-solvers/TEST_FILES.toml b/tests/QS/regtest-mp2-grad-solvers/TEST_FILES.toml new file mode 100644 index 0000000000..0111c4baa9 --- /dev/null +++ b/tests/QS/regtest-mp2-grad-solvers/TEST_FILES.toml @@ -0,0 +1,7 @@ +"H2O_grad_cg.inp" = [{matcher="M011", tol=8e-08, ref=-16.990049776121932}] +"H2O_grad_sd.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049436156660}] +"H2O_grad_pr.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049239382305}] +"H2O_grad_richardson.inp" = [{matcher="M011", tol=7e-08, ref=-16.990050849715541}] +"H2O_grad_cg_enforce.inp" = [{matcher="M011", tol=8e-08, ref=-16.990049776121932}] +"H2O_grad_cg_recalc.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049367524890}] +#EOF diff --git a/tests/QS/regtest-mp2-lr-grad/TEST_FILES b/tests/QS/regtest-mp2-lr-grad/TEST_FILES deleted file mode 100644 index beb78a61b1..0000000000 --- a/tests/QS/regtest-mp2-lr-grad/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -H2O_mp2_lr.inp 11 4e-08 -16.928059503213138 -H2O_mp2_lr_mme.inp 11 4e-08 -16.852687847905084 -CH_mp2_lr.inp 11 8e-08 -7.102752868233793 -H2O_mp2_lr_Coulomb_metric.inp 0 -#EOF diff --git a/tests/QS/regtest-mp2-lr-grad/TEST_FILES.toml b/tests/QS/regtest-mp2-lr-grad/TEST_FILES.toml new file mode 100644 index 0000000000..074f70d0a3 --- /dev/null +++ b/tests/QS/regtest-mp2-lr-grad/TEST_FILES.toml @@ -0,0 +1,5 @@ +"H2O_mp2_lr.inp" = [{matcher="M011", tol=4e-08, ref=-16.928059503213138}] +"H2O_mp2_lr_mme.inp" = [{matcher="M011", tol=4e-08, ref=-16.852687847905084}] +"CH_mp2_lr.inp" = [{matcher="M011", tol=8e-08, ref=-7.102752868233793}] +"H2O_mp2_lr_Coulomb_metric.inp" = [] +#EOF diff --git a/tests/QS/regtest-mp2-lr-stress/TEST_FILES b/tests/QS/regtest-mp2-lr-stress/TEST_FILES deleted file mode 100644 index 4ab6a6ea89..0000000000 --- a/tests/QS/regtest-mp2-lr-stress/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -H2O_mp2_lr.inp 31 1e-05 -9.32628949342E+04 -CH_mp2_lr.inp 31 1e-05 -5.78120564924E+04 -H2O_mp2_lr_Coulomb_metric.inp 31 1e-05 -9.32542295092E+04 -H2O_mp2_mix_cl.inp 31 1e-05 -8.27072031429E+04 -#EOF diff --git a/tests/QS/regtest-mp2-lr-stress/TEST_FILES.toml b/tests/QS/regtest-mp2-lr-stress/TEST_FILES.toml new file mode 100644 index 0000000000..7f49a3cfb9 --- /dev/null +++ b/tests/QS/regtest-mp2-lr-stress/TEST_FILES.toml @@ -0,0 +1,5 @@ +"H2O_mp2_lr.inp" = [{matcher="M031", tol=1e-05, ref=-9.32628949342E+04}] +"CH_mp2_lr.inp" = [{matcher="M031", tol=1e-05, ref=-5.78120564924E+04}] +"H2O_mp2_lr_Coulomb_metric.inp" = [{matcher="M031", tol=1e-05, ref=-9.32542295092E+04}] +"H2O_mp2_mix_cl.inp" = [{matcher="M031", tol=1e-05, ref=-8.27072031429E+04}] +#EOF diff --git a/tests/QS/regtest-mp2-lr/TEST_FILES b/tests/QS/regtest-mp2-lr/TEST_FILES deleted file mode 100644 index a0710e0a44..0000000000 --- a/tests/QS/regtest-mp2-lr/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -H2O-mp2-direct-lr.inp 11 1e-8 -76.049579373265885 -H2O-mp2-gpw-lr.inp 11 1e-8 -16.964068900743456 -H2O-ri-mp2-lr.inp 11 1e-8 -16.861821881785879 -H2O-ri-mp2-lr-mme.inp 11 8e-6 -16.856287095033281 -#EOF diff --git a/tests/QS/regtest-mp2-lr/TEST_FILES.toml b/tests/QS/regtest-mp2-lr/TEST_FILES.toml new file mode 100644 index 0000000000..c01a7ccf49 --- /dev/null +++ b/tests/QS/regtest-mp2-lr/TEST_FILES.toml @@ -0,0 +1,5 @@ +"H2O-mp2-direct-lr.inp" = [{matcher="M011", tol=1e-8, ref=-76.049579373265885}] +"H2O-mp2-gpw-lr.inp" = [{matcher="M011", tol=1e-8, ref=-16.964068900743456}] +"H2O-ri-mp2-lr.inp" = [{matcher="M011", tol=1e-8, ref=-16.861821881785879}] +"H2O-ri-mp2-lr-mme.inp" = [{matcher="M011", tol=8e-6, ref=-16.856287095033281}] +#EOF diff --git a/tests/QS/regtest-mp2-stress/TEST_FILES b/tests/QS/regtest-mp2-stress/TEST_FILES deleted file mode 100644 index dadad4b49d..0000000000 --- a/tests/QS/regtest-mp2-stress/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -H2O_stress_an.inp 31 4E-5 -5.25556165651E+03 -H2O_stress_numdiag_mme.inp 31 4e-04 7.71586253050E+02 -H2_stress_num.inp 31 2e-04 -3.15708775879E+04 -H2_stress_num_mme.inp 31 1e-06 -1.10003978495E+04 -CH3_stress_an.inp 31 3e-04 1.66390217667E+05 -#EOF diff --git a/tests/QS/regtest-mp2-stress/TEST_FILES.toml b/tests/QS/regtest-mp2-stress/TEST_FILES.toml new file mode 100644 index 0000000000..e669e3b8aa --- /dev/null +++ b/tests/QS/regtest-mp2-stress/TEST_FILES.toml @@ -0,0 +1,6 @@ +"H2O_stress_an.inp" = [{matcher="M031", tol=4E-5, ref=-5.25556165651E+03}] +"H2O_stress_numdiag_mme.inp" = [{matcher="M031", tol=4e-04, ref=7.71586253050E+02}] +"H2_stress_num.inp" = [{matcher="M031", tol=2e-04, ref=-3.15708775879E+04}] +"H2_stress_num_mme.inp" = [{matcher="M031", tol=1e-06, ref=-1.10003978495E+04}] +"CH3_stress_an.inp" = [{matcher="M031", tol=3e-04, ref=1.66390217667E+05}] +#EOF diff --git a/tests/QS/regtest-negf/TEST_FILES b/tests/QS/regtest-negf-fft/TEST_FILES.toml similarity index 75% rename from tests/QS/regtest-negf/TEST_FILES rename to tests/QS/regtest-negf-fft/TEST_FILES.toml index e6c02e7885..90c4a5045f 100644 --- a/tests/QS/regtest-negf/TEST_FILES +++ b/tests/QS/regtest-negf-fft/TEST_FILES.toml @@ -4,4 +4,4 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -li_chain.inp 0 1.0E-04 0.00000 +"li_chain_kp.inp" = [] diff --git a/tests/QS/regtest-negf-fft/TEST_FILES b/tests/QS/regtest-negf/TEST_FILES.toml similarity index 75% rename from tests/QS/regtest-negf-fft/TEST_FILES rename to tests/QS/regtest-negf/TEST_FILES.toml index c95b5ea532..e5e34b2af8 100644 --- a/tests/QS/regtest-negf-fft/TEST_FILES +++ b/tests/QS/regtest-negf/TEST_FILES.toml @@ -4,4 +4,4 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -li_chain_kp.inp 0 1.0E-04 0.00000 +"li_chain.inp" = [] diff --git a/tests/QS/regtest-nlmo/TEST_FILES b/tests/QS/regtest-nlmo/TEST_FILES deleted file mode 100644 index a3532474c4..0000000000 --- a/tests/QS/regtest-nlmo/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -pipek_C6H6.inp 90 1e-04 177.2020586640 -Si-nlmos.inp 90 1e-04 118.5296581594 -#EOF diff --git a/tests/QS/regtest-nlmo/TEST_FILES.toml b/tests/QS/regtest-nlmo/TEST_FILES.toml new file mode 100644 index 0000000000..780f849d9a --- /dev/null +++ b/tests/QS/regtest-nlmo/TEST_FILES.toml @@ -0,0 +1,3 @@ +"pipek_C6H6.inp" = [{matcher="M090", tol=1e-04, ref=177.2020586640}] +"Si-nlmos.inp" = [{matcher="M090", tol=1e-04, ref=118.5296581594}] +#EOF diff --git a/tests/QS/regtest-nmr-1/TEST_FILES b/tests/QS/regtest-nmr-1/TEST_FILES deleted file mode 100644 index 57dce25b75..0000000000 --- a/tests/QS/regtest-nmr-1/TEST_FILES +++ /dev/null @@ -1,22 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -H2O-NMR-1.inp 14 4.0E-03 0.605916E+02 -H2O-NMR-1_rst.inp 14 4.0E-03 0.605916E+02 -H2O-NMR-2.inp 14 1.0E-03 0.605387E+02 -H2O-NMR-3.inp 14 1.0E-03 0.604205E+02 -H2O-NMR-4.inp 14 3.0E-02 0.751661E+02 -H2O-NMR-5.inp 14 1.0E-03 0.605387E+02 -H2O-NMR-6.inp 14 1.0E-03 0.605387E+02 -H2O-NMR-7.inp 14 1.0E-02 0.605916E+02 -H2O-NMR-8.inp 14 1.0E-03 0.605387E+02 -H2O-NMR-9.inp 14 1.0E-03 0.604205E+02 -H2O-NMR-10.inp 14 4.0E-03 0.605916E+02 -H2O-NMR-11.inp 14 1.0E-03 0.605387E+02 -H2O-NMR-12.inp 14 1.0E-03 0.606583E+02 -# linres as post sc -H2O-NMR-1-postene.inp 14 4.0E-03 0.605916E+02 -H2O-NMR-1-postgeo.inp 14 5.0E-03 0.641761E+02 -#EOF diff --git a/tests/QS/regtest-nmr-1/TEST_FILES.toml b/tests/QS/regtest-nmr-1/TEST_FILES.toml new file mode 100644 index 0000000000..66a4a7f23e --- /dev/null +++ b/tests/QS/regtest-nmr-1/TEST_FILES.toml @@ -0,0 +1,22 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O-NMR-1.inp" = [{matcher="M014", tol=4.0E-03, ref=0.605916E+02}] +"H2O-NMR-1_rst.inp" = [{matcher="M014", tol=4.0E-03, ref=0.605916E+02}] +"H2O-NMR-2.inp" = [{matcher="M014", tol=1.0E-03, ref=0.605387E+02}] +"H2O-NMR-3.inp" = [{matcher="M014", tol=1.0E-03, ref=0.604205E+02}] +"H2O-NMR-4.inp" = [{matcher="M014", tol=3.0E-02, ref=0.751661E+02}] +"H2O-NMR-5.inp" = [{matcher="M014", tol=1.0E-03, ref=0.605387E+02}] +"H2O-NMR-6.inp" = [{matcher="M014", tol=1.0E-03, ref=0.605387E+02}] +"H2O-NMR-7.inp" = [{matcher="M014", tol=1.0E-02, ref=0.605916E+02}] +"H2O-NMR-8.inp" = [{matcher="M014", tol=1.0E-03, ref=0.605387E+02}] +"H2O-NMR-9.inp" = [{matcher="M014", tol=1.0E-03, ref=0.604205E+02}] +"H2O-NMR-10.inp" = [{matcher="M014", tol=4.0E-03, ref=0.605916E+02}] +"H2O-NMR-11.inp" = [{matcher="M014", tol=1.0E-03, ref=0.605387E+02}] +"H2O-NMR-12.inp" = [{matcher="M014", tol=1.0E-03, ref=0.606583E+02}] +# linres as post sc +"H2O-NMR-1-postene.inp" = [{matcher="M014", tol=4.0E-03, ref=0.605916E+02}] +"H2O-NMR-1-postgeo.inp" = [{matcher="M014", tol=5.0E-03, ref=0.641761E+02}] +#EOF diff --git a/tests/QS/regtest-nmr-2/TEST_FILES b/tests/QS/regtest-nmr-2/TEST_FILES deleted file mode 100644 index 780bcb492a..0000000000 --- a/tests/QS/regtest-nmr-2/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -He_nmr_full.inp 14 2e-05 198.893 -he2_bug_disp.inp 14 1.0E-14 0.144732E+03 -#EOF diff --git a/tests/QS/regtest-nmr-2/TEST_FILES.toml b/tests/QS/regtest-nmr-2/TEST_FILES.toml new file mode 100644 index 0000000000..b897e1f95b --- /dev/null +++ b/tests/QS/regtest-nmr-2/TEST_FILES.toml @@ -0,0 +1,8 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"He_nmr_full.inp" = [{matcher="M014", tol=2e-05, ref=198.893}] +"he2_bug_disp.inp" = [{matcher="M014", tol=1.0E-14, ref=0.144732E+03}] +#EOF diff --git a/tests/QS/regtest-nmr-3/TEST_FILES b/tests/QS/regtest-nmr-3/TEST_FILES deleted file mode 100644 index 4d45e515cc..0000000000 --- a/tests/QS/regtest-nmr-3/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -ch2o-nmr-nics-1.inp 15 4.0E-03 1896.4400000000001 -h2o-nmr-nics-1.inp 15 4.0E-03 0.624978E+02 -no-gapw-nics.inp 15 1.0E-03 16514.400000000001 -#EOF diff --git a/tests/Fist/regtest-16/TEST_FILES b/tests/QS/regtest-nmr-3/TEST_FILES.toml similarity index 52% rename from tests/Fist/regtest-16/TEST_FILES rename to tests/QS/regtest-nmr-3/TEST_FILES.toml index dccbf8727a..4542681b1d 100644 --- a/tests/Fist/regtest-16/TEST_FILES +++ b/tests/QS/regtest-nmr-3/TEST_FILES.toml @@ -3,7 +3,7 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -test_gal19.inp 11 8e-12 -2.717713309171477 -test_gal21.inp 11 8e-12 -2.729695004946153 -test_npt_ia.inp 97 1e-6 3.350000 +"ch2o-nmr-nics-1.inp" = [{matcher="M015", tol=4.0E-03, ref=1896.4400000000001}] +"h2o-nmr-nics-1.inp" = [{matcher="M015", tol=4.0E-03, ref=0.624978E+02}] +"no-gapw-nics.inp" = [{matcher="M015", tol=1.0E-03, ref=16514.400000000001}] #EOF diff --git a/tests/QS/regtest-nmr-4/TEST_FILES b/tests/QS/regtest-nmr-4/TEST_FILES deleted file mode 100644 index 37c29f0bbf..0000000000 --- a/tests/QS/regtest-nmr-4/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -he-gapw-1.inp 14 1.0E-14 0.100307E+03 -h2o-gapw-1.inp 14 2e-04 458.21300000000002 -ch4-gapw-1.inp 14 2e-03 0.332896E+03 -o2-gapw-uks-1.inp 14 6e-04 754.42700000000002 -he-gapw-no-soft-1.inp 14 1.0E-14 0.807283E-06 -c2h2_list-1.inp 14 7e-04 287.94999999999999 -no_list-1.inp 14 1e-01 539.1900000000001 -h2o-no2-selected-states-1.inp 14 2e-03 431.54700000000001 -h2o-no2-selected-states-2.inp 14 2e-01 312.52100000000002 -w2_3-selected-states-1.inp 14 9e-04 364.09399999999999 -w2_3-selected-states-2.inp 14 2e-02 0.169809E+04 -ch4-gapw-restart-1.inp 14 2e-03 0.332896E+03 -o2-gapw-uks-restart-1.inp 14 5e-04 754.48400000000004 -#EOF diff --git a/tests/QS/regtest-nmr-4/TEST_FILES.toml b/tests/QS/regtest-nmr-4/TEST_FILES.toml new file mode 100644 index 0000000000..6390e8ad20 --- /dev/null +++ b/tests/QS/regtest-nmr-4/TEST_FILES.toml @@ -0,0 +1,19 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"he-gapw-1.inp" = [{matcher="M014", tol=1.0E-14, ref=0.100307E+03}] +"h2o-gapw-1.inp" = [{matcher="M014", tol=2e-04, ref=458.21300000000002}] +"ch4-gapw-1.inp" = [{matcher="M014", tol=2e-03, ref=0.332896E+03}] +"o2-gapw-uks-1.inp" = [{matcher="M014", tol=6e-04, ref=754.42700000000002}] +"he-gapw-no-soft-1.inp" = [{matcher="M014", tol=1.0E-14, ref=0.807283E-06}] +"c2h2_list-1.inp" = [{matcher="M014", tol=7e-04, ref=287.94999999999999}] +"no_list-1.inp" = [{matcher="M014", tol=1e-01, ref=539.1900000000001}] +"h2o-no2-selected-states-1.inp" = [{matcher="M014", tol=2e-03, ref=431.54700000000001}] +"h2o-no2-selected-states-2.inp" = [{matcher="M014", tol=2e-01, ref=312.52100000000002}] +"w2_3-selected-states-1.inp" = [{matcher="M014", tol=9e-04, ref=364.09399999999999}] +"w2_3-selected-states-2.inp" = [{matcher="M014", tol=2e-02, ref=0.169809E+04}] +"ch4-gapw-restart-1.inp" = [{matcher="M014", tol=2e-03, ref=0.332896E+03}] +"o2-gapw-uks-restart-1.inp" = [{matcher="M014", tol=5e-04, ref=754.48400000000004}] +#EOF diff --git a/tests/QS/regtest-nmr-5/TEST_FILES b/tests/QS/regtest-nmr-5/TEST_FILES deleted file mode 100644 index 8f51d13954..0000000000 --- a/tests/QS/regtest-nmr-5/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o-gapw-1.inp 14 4e-04 458.21300000000002 -h2o-gapw-3.inp 14 2e-03 68.856399999999994 -h2o-gapw-4.inp 14 1e-04 427.74799999999999 -o2-gapw-uks-1.inp 14 4E-04 754.42700000000002 -o2-gapw-uks-3.inp 14 4e-04 1068.3199999999999 -o2-gapw-uks-4.inp 14 9e-03 766.18899999999996 -#EOF diff --git a/tests/QS/regtest-nmr-5/TEST_FILES.toml b/tests/QS/regtest-nmr-5/TEST_FILES.toml new file mode 100644 index 0000000000..c4c082323c --- /dev/null +++ b/tests/QS/regtest-nmr-5/TEST_FILES.toml @@ -0,0 +1,12 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o-gapw-1.inp" = [{matcher="M014", tol=4e-04, ref=458.21300000000002}] +"h2o-gapw-3.inp" = [{matcher="M014", tol=2e-03, ref=68.856399999999994}] +"h2o-gapw-4.inp" = [{matcher="M014", tol=1e-04, ref=427.74799999999999}] +"o2-gapw-uks-1.inp" = [{matcher="M014", tol=4E-04, ref=754.42700000000002}] +"o2-gapw-uks-3.inp" = [{matcher="M014", tol=4e-04, ref=1068.3199999999999}] +"o2-gapw-uks-4.inp" = [{matcher="M014", tol=9e-03, ref=766.18899999999996}] +#EOF diff --git a/tests/QS/regtest-nmr-6/TEST_FILES b/tests/QS/regtest-nmr-6/TEST_FILES deleted file mode 100644 index 8bb85c8d25..0000000000 --- a/tests/QS/regtest-nmr-6/TEST_FILES +++ /dev/null @@ -1,28 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -ch4-gapw-1.inp 14 2e-03 0.332896E+03 -ch4-gapw-2.inp 14 2e-04 0.333015E+03 -ch4-gapw-3.inp 14 2e-03 0.333051E+03 -ch4-gapw-4.inp 14 2e-03 0.333493E+03 -ch4-gapw-5.inp 14 2.0E-03 0.290901E+03 -no-gapw-1.inp 14 4e-02 1586.4400000000001 -no-gapw-2.inp 14 1e-04 13170.600000000001 -no-gapw-3.inp 14 2e-04 13191.100000000000 -no-gapw-4.inp 14 3e-01 329.47000000000003 -no-gapw-5.inp 14 1e-03 16357.4 -ch4-gapw-1-distributed.inp 14 2e-03 0.332896E+03 -ch4-gapw-1-replicated.inp 14 2e-03 0.332896E+03 -no-gapw-1-distributed.inp 14 3.5e-02 1586.5600000000000 -no-gapw-1-replicated.inp 14 3.5e-02 1586.5600000000000 -w2_qmmm-1.inp 14 8e-03 229.358 -w2_qmmm-2.inp 14 2e-03 230.05799999999999 -w2_qmmm-3.inp 14 4e-03 230.13999999999999 -ch4-gapw-gpw-1.inp 14 7e-05 0.163314E+03 -no-gapw-gpw-1.inp 14 4e-02 1621.23 -h2-gapw-1.inp 14 1.0E-14 0.236339E+02 -ch3m-gapw-1.inp 14 3e-03 424.976 -ch3p-gapw-1.inp 14 2e-04 692.08399999999995 -#EOF diff --git a/tests/QS/regtest-nmr-6/TEST_FILES.toml b/tests/QS/regtest-nmr-6/TEST_FILES.toml new file mode 100644 index 0000000000..f641c42e99 --- /dev/null +++ b/tests/QS/regtest-nmr-6/TEST_FILES.toml @@ -0,0 +1,28 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"ch4-gapw-1.inp" = [{matcher="M014", tol=2e-03, ref=0.332896E+03}] +"ch4-gapw-2.inp" = [{matcher="M014", tol=2e-04, ref=0.333015E+03}] +"ch4-gapw-3.inp" = [{matcher="M014", tol=2e-03, ref=0.333051E+03}] +"ch4-gapw-4.inp" = [{matcher="M014", tol=2e-03, ref=0.333493E+03}] +"ch4-gapw-5.inp" = [{matcher="M014", tol=2.0E-03, ref=0.290901E+03}] +"no-gapw-1.inp" = [{matcher="M014", tol=4e-02, ref=1586.4400000000001}] +"no-gapw-2.inp" = [{matcher="M014", tol=1e-04, ref=13170.600000000001}] +"no-gapw-3.inp" = [{matcher="M014", tol=2e-04, ref=13191.100000000000}] +"no-gapw-4.inp" = [{matcher="M014", tol=3e-01, ref=329.47000000000003}] +"no-gapw-5.inp" = [{matcher="M014", tol=1e-03, ref=16357.4}] +"ch4-gapw-1-distributed.inp" = [{matcher="M014", tol=2e-03, ref=0.332896E+03}] +"ch4-gapw-1-replicated.inp" = [{matcher="M014", tol=2e-03, ref=0.332896E+03}] +"no-gapw-1-distributed.inp" = [{matcher="M014", tol=3.5e-02, ref=1586.5600000000000}] +"no-gapw-1-replicated.inp" = [{matcher="M014", tol=3.5e-02, ref=1586.5600000000000}] +"w2_qmmm-1.inp" = [{matcher="M014", tol=8e-03, ref=229.358}] +"w2_qmmm-2.inp" = [{matcher="M014", tol=2e-03, ref=230.05799999999999}] +"w2_qmmm-3.inp" = [{matcher="M014", tol=4e-03, ref=230.13999999999999}] +"ch4-gapw-gpw-1.inp" = [{matcher="M014", tol=7e-05, ref=0.163314E+03}] +"no-gapw-gpw-1.inp" = [{matcher="M014", tol=4e-02, ref=1621.23}] +"h2-gapw-1.inp" = [{matcher="M014", tol=1.0E-14, ref=0.236339E+02}] +"ch3m-gapw-1.inp" = [{matcher="M014", tol=3e-03, ref=424.976}] +"ch3p-gapw-1.inp" = [{matcher="M014", tol=2e-04, ref=692.08399999999995}] +#EOF diff --git a/tests/QS/regtest-nmr-uks-1/TEST_FILES b/tests/QS/regtest-nmr-uks-1/TEST_FILES deleted file mode 100644 index 435f900de4..0000000000 --- a/tests/QS/regtest-nmr-uks-1/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -O2-UKS-NMR-1.inp 14 2e-03 681.255 -O2-UKS-NMR-2.inp 14 1e-03 681.84900000000000 -O2-UKS-NMR-3.inp 14 3e-04 681.173 -O2-UKS-NMR-4.inp 14 2e-03 714.20500000000000 -O2-UKS-NMR-5.inp 14 1e-03 681.84800000000000 -O2-UKS-NMR-6.inp 14 1e-03 681.84800000000000 -O2-UKS-NMR-7.inp 14 8e-04 681.23100000000000 -O2-UKS-NMR-8.inp 14 1e-03 681.81100000000000 -O2-UKS-NMR-9.inp 14 2e-04 681.33700000000000 -O2-UKS-NMR-10.inp 14 8e-04 681.23100000000000 -O2-UKS-NMR-11.inp 14 1e-03 681.82000000000000 -O2-UKS-NMR-12.inp 14 4e-03 683.86200000000000 -#EOF diff --git a/tests/QS/regtest-nmr-uks-1/TEST_FILES.toml b/tests/QS/regtest-nmr-uks-1/TEST_FILES.toml new file mode 100644 index 0000000000..c4f781473d --- /dev/null +++ b/tests/QS/regtest-nmr-uks-1/TEST_FILES.toml @@ -0,0 +1,18 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"O2-UKS-NMR-1.inp" = [{matcher="M014", tol=2e-03, ref=681.255}] +"O2-UKS-NMR-2.inp" = [{matcher="M014", tol=1e-03, ref=681.84900000000000}] +"O2-UKS-NMR-3.inp" = [{matcher="M014", tol=3e-04, ref=681.173}] +"O2-UKS-NMR-4.inp" = [{matcher="M014", tol=2e-03, ref=714.20500000000000}] +"O2-UKS-NMR-5.inp" = [{matcher="M014", tol=1e-03, ref=681.84800000000000}] +"O2-UKS-NMR-6.inp" = [{matcher="M014", tol=1e-03, ref=681.84800000000000}] +"O2-UKS-NMR-7.inp" = [{matcher="M014", tol=8e-04, ref=681.23100000000000}] +"O2-UKS-NMR-8.inp" = [{matcher="M014", tol=1e-03, ref=681.81100000000000}] +"O2-UKS-NMR-9.inp" = [{matcher="M014", tol=2e-04, ref=681.33700000000000}] +"O2-UKS-NMR-10.inp" = [{matcher="M014", tol=8e-04, ref=681.23100000000000}] +"O2-UKS-NMR-11.inp" = [{matcher="M014", tol=1e-03, ref=681.82000000000000}] +"O2-UKS-NMR-12.inp" = [{matcher="M014", tol=4e-03, ref=683.86200000000000}] +#EOF diff --git a/tests/QS/regtest-nonortho/TEST_FILES b/tests/QS/regtest-nonortho/TEST_FILES deleted file mode 100644 index 436cfe4024..0000000000 --- a/tests/QS/regtest-nonortho/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -graphite.inp 2 2e-09 -0.195249325151E+02 -graphite2.inp 2 3e-09 -0.197272966932E+02 -graphite3.inp 2 2e-09 -0.195249325151E+02 -graphite-stm.inp 0 -graphite-lumo.inp 30 1.0E-14 -15.517030 -graph_b111.inp 31 1.0E-10 2.15956187930E+05 -graph_b111_gapw.inp 31 1.0E-10 1.70660769662E+05 -#EOF diff --git a/tests/QS/regtest-nonortho/TEST_FILES.toml b/tests/QS/regtest-nonortho/TEST_FILES.toml new file mode 100644 index 0000000000..cb5d1faa23 --- /dev/null +++ b/tests/QS/regtest-nonortho/TEST_FILES.toml @@ -0,0 +1,8 @@ +"graphite.inp" = [{matcher="M002", tol=2e-09, ref=-0.195249325151E+02}] +"graphite2.inp" = [{matcher="M002", tol=3e-09, ref=-0.197272966932E+02}] +"graphite3.inp" = [{matcher="M002", tol=2e-09, ref=-0.195249325151E+02}] +"graphite-stm.inp" = [] +"graphite-lumo.inp" = [{matcher="M030", tol=1.0E-14, ref=-15.517030}] +"graph_b111.inp" = [{matcher="M031", tol=1.0E-10, ref=2.15956187930E+05}] +"graph_b111_gapw.inp" = [{matcher="M031", tol=1.0E-10, ref=1.70660769662E+05}] +#EOF diff --git a/tests/QS/regtest-optbas/TEST_FILES b/tests/QS/regtest-optbas/TEST_FILES deleted file mode 100644 index ff61a2220b..0000000000 --- a/tests/QS/regtest-optbas/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -# test optimize basis -H2O-ref.inp 1 9e-14 -17.02896604845343 -H2-ref.inp 1 9e-14 -1.11824989194243 -opt-1.inp 55 1e-14 -.46916008E+03 -opt-2.inp 55 1e-14 -.55279835E+03 -#EOF diff --git a/tests/QS/regtest-optbas/TEST_FILES.toml b/tests/QS/regtest-optbas/TEST_FILES.toml new file mode 100644 index 0000000000..b40c740dfa --- /dev/null +++ b/tests/QS/regtest-optbas/TEST_FILES.toml @@ -0,0 +1,6 @@ +# test optimize basis +"H2O-ref.inp" = [{matcher="M001", tol=9e-14, ref=-17.02896604845343}] +"H2-ref.inp" = [{matcher="M001", tol=9e-14, ref=-1.11824989194243}] +"opt-1.inp" = [{matcher="M055", tol=1e-14, ref=-0.46916008E+03}] +"opt-2.inp" = [{matcher="M055", tol=1e-14, ref=-0.55279835E+03}] +#EOF diff --git a/tests/QS/regtest-ot-1-vib/TEST_FILES b/tests/QS/regtest-ot-1-vib/TEST_FILES deleted file mode 100644 index 387ecb0369..0000000000 --- a/tests/QS/regtest-ot-1-vib/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# Mode selectiv vibrational analysis and intensities -H2O-VIB-MS-INT-1.inp 21 1.0E-14 180.498851 -H2O-VIB-MS-INT-2.inp 21 1.0E-14 180.498851 -vib-mixed.inp 8 1e-14 2160.693948 -dip-mixed.inp 11 2e-14 -17.248506334913024 -vib-int-mixed.inp 8 1e-14 2284.489403 -#EOF diff --git a/tests/QS/regtest-ot-1-vib/TEST_FILES.toml b/tests/QS/regtest-ot-1-vib/TEST_FILES.toml new file mode 100644 index 0000000000..39b3fc8154 --- /dev/null +++ b/tests/QS/regtest-ot-1-vib/TEST_FILES.toml @@ -0,0 +1,12 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# Mode selectiv vibrational analysis and intensities +"H2O-VIB-MS-INT-1.inp" = [{matcher="M021", tol=1.0E-14, ref=180.498851}] +"H2O-VIB-MS-INT-2.inp" = [{matcher="M021", tol=1.0E-14, ref=180.498851}] +"vib-mixed.inp" = [{matcher="M008", tol=1e-14, ref=2160.693948}] +"dip-mixed.inp" = [{matcher="M011", tol=2e-14, ref=-17.248506334913024}] +"vib-int-mixed.inp" = [{matcher="M008", tol=1e-14, ref=2284.489403}] +#EOF diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES deleted file mode 100644 index cf1dc51608..0000000000 --- a/tests/QS/regtest-ot-1/TEST_FILES +++ /dev/null @@ -1,52 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -H2O.inp 1 4.0E-14 -17.13993294347306 -H2O-print.inp 1 4.0E-14 -17.13993294347306 -#restart -H2O-OT-1.inp 1 8e-13 -17.13993288711863 -#restart -H2O-OT-2.inp 1 8e-14 -17.13993271169253 -#restart -H2O-OT-3.inp 1 7e-14 -17.14010565296123 -#restart -H2O-OT-4.inp 1 1e-13 -17.13983663796186 -# restart, state selective -H2O-OT-5.inp 1 5e-14 -17.14028120016578 -# LSD -H2-1.inp 1 4e-13 -0.81434928939885998 -H2-2.inp 1 8e-13 -0.80551808334119002 -H2-3.inp 1 6e-13 -0.81893458480536996 -# more complete OT testing -Ar-14.inp 1 4e-13 -20.95260103651540 -Ar-15.inp 1 3e-13 -20.949153287444471 -Ar-16.inp 1 4e-13 -20.95260103651540 -Ar-17.inp 1 4e-13 -20.94915310647679 -Ar-18.inp 1 4e-13 -20.95260103651540 -Ar-19.inp 1 4e-13 -20.949153294889189 -Ar-20.inp 1 4e-13 -20.95260103651540 -Ar-21.inp 1 3e-13 -20.949153295811559 -# OT and occuation -H2O-7.inp 1 5.0E-14 -16.61131960956056 -H2O-8.inp 1 2e-07 -16.810982640293279 -H2O-9.inp 1 3e-09 -16.811010284996321 -H2O-10.inp 1 2e-10 -16.811011547670141 -# OT ASPC -H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294752105 -H2O-OT-ASPC-2.inp 1 3e-14 -17.13994191008365 -H2O-OT-ASPC-3.inp 1 2e-14 -17.13994199189048 -H2O-OT-ASPC-4.inp 1 3e-14 -17.13994198373829 -H2O-OT-ASPC-5.inp 1 3e-14 -17.13993068768173 -H2O-OT-ASPC-6.inp 1 5e-14 -17.13941008477993 -# Input driven basis set and potential -H2O-bs_input.inp 1 4e-14 -17.13993294347306 -#broyden -H2O-broyden-1.inp 1 3e-14 -17.16150836032286 -H2O-broyden-2.inp 1 2e-05 -17.160495479573299 -#inverse_update_preconditioner solve -H2O-inverse_up.inp 1 2e-14 -17.14017488222629 -#magnetic dipole moment -H2O-magnetic.inp 17 1.0E-14 0.00000000 -#EOF diff --git a/tests/QS/regtest-ot-1/TEST_FILES.toml b/tests/QS/regtest-ot-1/TEST_FILES.toml new file mode 100644 index 0000000000..45f6f15e9d --- /dev/null +++ b/tests/QS/regtest-ot-1/TEST_FILES.toml @@ -0,0 +1,52 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O.inp" = [{matcher="M001", tol=4.0E-14, ref=-17.13993294347306}] +"H2O-print.inp" = [{matcher="M001", tol=4.0E-14, ref=-17.13993294347306}] +#restart +"H2O-OT-1.inp" = [{matcher="M001", tol=8e-13, ref=-17.13993288711863}] +#restart +"H2O-OT-2.inp" = [{matcher="M001", tol=8e-14, ref=-17.13993271169253}] +#restart +"H2O-OT-3.inp" = [{matcher="M001", tol=7e-14, ref=-17.14010565296123}] +#restart +"H2O-OT-4.inp" = [{matcher="M001", tol=1e-13, ref=-17.13983663796186}] +# restart, state selective +"H2O-OT-5.inp" = [{matcher="M001", tol=5e-14, ref=-17.14028120016578}] +# LSD +"H2-1.inp" = [{matcher="M001", tol=4e-13, ref=-0.81434928939885998}] +"H2-2.inp" = [{matcher="M001", tol=8e-13, ref=-0.80551808334119002}] +"H2-3.inp" = [{matcher="M001", tol=6e-13, ref=-0.81893458480536996}] +# more complete OT testing +"Ar-14.inp" = [{matcher="M001", tol=4e-13, ref=-20.95260103651540}] +"Ar-15.inp" = [{matcher="M001", tol=3e-13, ref=-20.949153287444471}] +"Ar-16.inp" = [{matcher="M001", tol=4e-13, ref=-20.95260103651540}] +"Ar-17.inp" = [{matcher="M001", tol=4e-13, ref=-20.94915310647679}] +"Ar-18.inp" = [{matcher="M001", tol=4e-13, ref=-20.95260103651540}] +"Ar-19.inp" = [{matcher="M001", tol=4e-13, ref=-20.949153294889189}] +"Ar-20.inp" = [{matcher="M001", tol=4e-13, ref=-20.95260103651540}] +"Ar-21.inp" = [{matcher="M001", tol=3e-13, ref=-20.949153295811559}] +# OT and occuation +"H2O-7.inp" = [{matcher="M001", tol=5.0E-14, ref=-16.61131960956056}] +"H2O-8.inp" = [{matcher="M001", tol=2e-07, ref=-16.810982640293279}] +"H2O-9.inp" = [{matcher="M001", tol=3e-09, ref=-16.811010284996321}] +"H2O-10.inp" = [{matcher="M001", tol=2e-10, ref=-16.811011547670141}] +# OT ASPC +"H2O-OT-ASPC-1.inp" = [{matcher="M001", tol=4e-14, ref=-17.13993294752105}] +"H2O-OT-ASPC-2.inp" = [{matcher="M001", tol=3e-14, ref=-17.13994191008365}] +"H2O-OT-ASPC-3.inp" = [{matcher="M001", tol=2e-14, ref=-17.13994199189048}] +"H2O-OT-ASPC-4.inp" = [{matcher="M001", tol=3e-14, ref=-17.13994198373829}] +"H2O-OT-ASPC-5.inp" = [{matcher="M001", tol=3e-14, ref=-17.13993068768173}] +"H2O-OT-ASPC-6.inp" = [{matcher="M001", tol=5e-14, ref=-17.13941008477993}] +# Input driven basis set and potential +"H2O-bs_input.inp" = [{matcher="M001", tol=4e-14, ref=-17.13993294347306}] +#broyden +"H2O-broyden-1.inp" = [{matcher="M001", tol=3e-14, ref=-17.16150836032286}] +"H2O-broyden-2.inp" = [{matcher="M001", tol=2e-05, ref=-17.160495479573299}] +#inverse_update_preconditioner solve +"H2O-inverse_up.inp" = [{matcher="M001", tol=2e-14, ref=-17.14017488222629}] +#magnetic dipole moment +"H2O-magnetic.inp" = [{matcher="M017", tol=1.0E-14, ref=0.00000000}] +#EOF diff --git a/tests/QS/regtest-ot-2/TEST_FILES b/tests/QS/regtest-ot-2/TEST_FILES deleted file mode 100644 index 12882e6c44..0000000000 --- a/tests/QS/regtest-ot-2/TEST_FILES +++ /dev/null @@ -1,51 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# some tests of restricted -N3-1.inp 1 1e-13 -29.598211761677990 -N3-2.inp 1 1e-11 -29.659321253359352 -# some tests of SIC needs restarting from N3-1 for stability -# teo: no need anymore due to the new way of handling the restart -# file. it's not overwritten anymore.. -N3-3.inp 1 3e-10 -29.491040406465800 -N3-4.inp 1 3e-11 -29.213932668608030 -N3-5.inp 1 5e-11 -29.506368574290280 -N3-6.inp 1 2e-10 -29.471559007370779 -N3-7.inp 1 4e-11 -29.342459964811640 -N3-8.inp 1 2e-11 -27.495888805583650 -N3-9.inp 1 8e-07 -29.518552099878299 -N3-10.inp 1 2e-12 -29.768854965665940 -# further sics -H2O-sic-ad-1.inp 1 6e-14 -16.09479367271414 -H2O-sic-ad-2.inp 1 4e-14 -16.19211475613392 -# running H LSD -H-1.inp 1 1e-13 -0.4874782292714 -H-2.inp 1 8e-14 -0.48747588716604001 -# elec_conf -H2O-1.inp 1 5e-14 -15.42239209735920 -# outer scf with FULL_ALL -H2O.inp 1 4e-13 -17.16150637179184 -# different parallel distributions -H2O-dist-1.inp 1 8e-14 -34.28553811389267 -H2O-dist-2.inp 1 8e-14 -34.28553811389267 -H2O-dist-3.inp 1 8e-14 -34.28553811389267 -H2O-dist-4.inp 1 8e-14 -34.28553811389267 -H2O-dist-8.inp 1 9e-14 -33.47012389900991 -H2_trip.inp 1 2e-12 -0.71619563505473 -C-sic-1.inp 1 5e-13 -5.25260234791279 -C-sic-2.inp 1 1e-13 -5.28420620593518 -# ot with fractional occupations -C_ot.inp 1 1e-13 -5.33746454516253 -# use of the fermi distribution -C_fermi.inp 1 1e-13 -5.34109284627944 -Al_fermi.inp 1 5e-14 -8.17296838715160 -# go through planned FFTs, but don't check results, they will depend on the selected plan -H2O-plan-2.inp 0 -H2O-plan-3.inp 0 -#broyden minimization -H2O-broy.inp 1 5.0E-14 -15.92280592863554 -#BASIC_SPATIAL_DISTRIBUTION test -H2O-dist-17.inp 1 9e-14 -33.47012389900991 -#EOF diff --git a/tests/QS/regtest-ot-2/TEST_FILES.toml b/tests/QS/regtest-ot-2/TEST_FILES.toml new file mode 100644 index 0000000000..9dd1cd93ef --- /dev/null +++ b/tests/QS/regtest-ot-2/TEST_FILES.toml @@ -0,0 +1,51 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# some tests of restricted +"N3-1.inp" = [{matcher="M001", tol=1e-13, ref=-29.598211761677990}] +"N3-2.inp" = [{matcher="M001", tol=1e-11, ref=-29.659321253359352}] +# some tests of SIC needs restarting from N3-1 for stability +# teo: no need anymore due to the new way of handling the restart +# file. it's not overwritten anymore.. +"N3-3.inp" = [{matcher="M001", tol=3e-10, ref=-29.491040406465800}] +"N3-4.inp" = [{matcher="M001", tol=3e-11, ref=-29.213932668608030}] +"N3-5.inp" = [{matcher="M001", tol=5e-11, ref=-29.506368574290280}] +"N3-6.inp" = [{matcher="M001", tol=2e-10, ref=-29.471559007370779}] +"N3-7.inp" = [{matcher="M001", tol=4e-11, ref=-29.342459964811640}] +"N3-8.inp" = [{matcher="M001", tol=2e-11, ref=-27.495888805583650}] +"N3-9.inp" = [{matcher="M001", tol=8e-07, ref=-29.518552099878299}] +"N3-10.inp" = [{matcher="M001", tol=2e-12, ref=-29.768854965665940}] +# further sics +"H2O-sic-ad-1.inp" = [{matcher="M001", tol=6e-14, ref=-16.09479367271414}] +"H2O-sic-ad-2.inp" = [{matcher="M001", tol=4e-14, ref=-16.19211475613392}] +# running H LSD +"H-1.inp" = [{matcher="M001", tol=1e-13, ref=-0.4874782292714}] +"H-2.inp" = [{matcher="M001", tol=8e-14, ref=-0.48747588716604001}] +# elec_conf +"H2O-1.inp" = [{matcher="M001", tol=5e-14, ref=-15.42239209735920}] +# outer scf with FULL_ALL +"H2O.inp" = [{matcher="M001", tol=4e-13, ref=-17.16150637179184}] +# different parallel distributions +"H2O-dist-1.inp" = [{matcher="M001", tol=8e-14, ref=-34.28553811389267}] +"H2O-dist-2.inp" = [{matcher="M001", tol=8e-14, ref=-34.28553811389267}] +"H2O-dist-3.inp" = [{matcher="M001", tol=8e-14, ref=-34.28553811389267}] +"H2O-dist-4.inp" = [{matcher="M001", tol=8e-14, ref=-34.28553811389267}] +"H2O-dist-8.inp" = [{matcher="M001", tol=9e-14, ref=-33.47012389900991}] +"H2_trip.inp" = [{matcher="M001", tol=2e-12, ref=-0.71619563505473}] +"C-sic-1.inp" = [{matcher="M001", tol=5e-13, ref=-5.25260234791279}] +"C-sic-2.inp" = [{matcher="M001", tol=1e-13, ref=-5.28420620593518}] +# ot with fractional occupations +"C_ot.inp" = [{matcher="M001", tol=1e-13, ref=-5.33746454516253}] +# use of the fermi distribution +"C_fermi.inp" = [{matcher="M001", tol=1e-13, ref=-5.34109284627944}] +"Al_fermi.inp" = [{matcher="M001", tol=5e-14, ref=-8.17296838715160}] +# go through planned FFTs, but don't check results, they will depend on the selected plan +"H2O-plan-2.inp" = [] +"H2O-plan-3.inp" = [] +#broyden minimization +"H2O-broy.inp" = [{matcher="M001", tol=5.0E-14, ref=-15.92280592863554}] +#BASIC_SPATIAL_DISTRIBUTION test +"H2O-dist-17.inp" = [{matcher="M001", tol=9e-14, ref=-33.47012389900991}] +#EOF diff --git a/tests/QS/regtest-ot-refine-2/TEST_FILES b/tests/QS/regtest-ot-refine-2/TEST_FILES deleted file mode 100644 index 84534007da..0000000000 --- a/tests/QS/regtest-ot-refine-2/TEST_FILES +++ /dev/null @@ -1,30 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_ot_chol_1.inp 1 9e-14 -17.09532117669215 -h2o_ot_chol_diis_1.inp 1 2e-14 -17.13847256795214 -h2o_ot_lwdn_1.inp 1 1e-13 -17.09607220197871 -h2o_ot_lwdn_diis_1.inp 1 3e-14 -17.13832134601361 -o2_ot_chol_1.inp 1 2e-13 -31.70785812513002 -o2_ot_chol_diis_1.inp 1 3e-14 -31.82229826058755 -o2_ot_lwdn_1.inp 1 2e-13 -31.70373819277881 -o2_ot_lwdn_diis_1.inp 1 3e-14 -31.81621403029244 -h2o_ot_precond_2.inp 1 1.0E-14 -15.99989407904090 -h2o_ot_precond_3.inp 1 1.0E-14 -15.99989407904090 -h2o_ot_precond_5.inp 1 1.0E-14 -15.99918948167220 -h2o_ot_precond_6.inp 1 1.0E-14 -15.99918948167220 -h2o_ot_precond_7.inp 1 2.0E-14 -15.97103079420190 -h2o_ot_precond_8.inp 1 1.0E-14 -15.97103079420190 -h2o_ot_precond_10.inp 1 1.0E-14 -16.03148125390910 -h2o_ot_precond_11.inp 1 1.0E-14 -16.03148125390910 -no_ot_precond_2.inp 1 1.0E-14 -24.42342773822931 -no_ot_precond_3.inp 1 1.0E-14 -24.42342773822931 -no_ot_precond_5.inp 1 3e-14 -24.52785846600640 -no_ot_precond_6.inp 1 3e-14 -24.52785846600640 -no_ot_precond_7.inp 1 1.0E-14 -24.50843741735971 -no_ot_precond_8.inp 1 1.0E-14 -24.50843741735971 -no_ot_precond_10.inp 1 1.0E-14 -24.51330398781535 -no_ot_precond_11.inp 1 1.0E-14 -24.51330398781535 -#EOF diff --git a/tests/QS/regtest-ot-refine-2/TEST_FILES.toml b/tests/QS/regtest-ot-refine-2/TEST_FILES.toml new file mode 100644 index 0000000000..4a62c3e9e1 --- /dev/null +++ b/tests/QS/regtest-ot-refine-2/TEST_FILES.toml @@ -0,0 +1,30 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_ot_chol_1.inp" = [{matcher="M001", tol=9e-14, ref=-17.09532117669215}] +"h2o_ot_chol_diis_1.inp" = [{matcher="M001", tol=2e-14, ref=-17.13847256795214}] +"h2o_ot_lwdn_1.inp" = [{matcher="M001", tol=1e-13, ref=-17.09607220197871}] +"h2o_ot_lwdn_diis_1.inp" = [{matcher="M001", tol=3e-14, ref=-17.13832134601361}] +"o2_ot_chol_1.inp" = [{matcher="M001", tol=2e-13, ref=-31.70785812513002}] +"o2_ot_chol_diis_1.inp" = [{matcher="M001", tol=3e-14, ref=-31.82229826058755}] +"o2_ot_lwdn_1.inp" = [{matcher="M001", tol=2e-13, ref=-31.70373819277881}] +"o2_ot_lwdn_diis_1.inp" = [{matcher="M001", tol=3e-14, ref=-31.81621403029244}] +"h2o_ot_precond_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-15.99989407904090}] +"h2o_ot_precond_3.inp" = [{matcher="M001", tol=1.0E-14, ref=-15.99989407904090}] +"h2o_ot_precond_5.inp" = [{matcher="M001", tol=1.0E-14, ref=-15.99918948167220}] +"h2o_ot_precond_6.inp" = [{matcher="M001", tol=1.0E-14, ref=-15.99918948167220}] +"h2o_ot_precond_7.inp" = [{matcher="M001", tol=2.0E-14, ref=-15.97103079420190}] +"h2o_ot_precond_8.inp" = [{matcher="M001", tol=1.0E-14, ref=-15.97103079420190}] +"h2o_ot_precond_10.inp" = [{matcher="M001", tol=1.0E-14, ref=-16.03148125390910}] +"h2o_ot_precond_11.inp" = [{matcher="M001", tol=1.0E-14, ref=-16.03148125390910}] +"no_ot_precond_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.42342773822931}] +"no_ot_precond_3.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.42342773822931}] +"no_ot_precond_5.inp" = [{matcher="M001", tol=3e-14, ref=-24.52785846600640}] +"no_ot_precond_6.inp" = [{matcher="M001", tol=3e-14, ref=-24.52785846600640}] +"no_ot_precond_7.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.50843741735971}] +"no_ot_precond_8.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.50843741735971}] +"no_ot_precond_10.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.51330398781535}] +"no_ot_precond_11.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.51330398781535}] +#EOF diff --git a/tests/QS/regtest-ot-refine-3/TEST_FILES b/tests/QS/regtest-ot-refine-3/TEST_FILES deleted file mode 100644 index 4f93b33dca..0000000000 --- a/tests/QS/regtest-ot-refine-3/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_ot_lwdn_on_the_fly_l1.inp 1 5e-14 -17.13045715683762 -h2o_ot_poly_on_the_fly_l1.inp 1 6e-14 -17.13045715683761 -o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13 -31.70815200232861 -o2_ot_poly_on_the_fly_l1.inp 1 2e-13 -31.70815200232861 -h2o_ot_refine_3.inp 1 3e-14 -17.08884672065213 -h2o_ot_refine_4.inp 1 2e-14 -17.11857283464189 -o2_ot_refine_3.inp 1 5e-13 -31.60858514412410 -o2_ot_refine_4.inp 1 2e-13 -31.58768162895743 -h2o_ot_precond_1.inp 1 4e-14 -16.05766867329444 -h2o_ot_precond_2.inp 1 4e-14 -16.06790080254975 -h2o_ot_precond_3.inp 1 4e-14 -16.02559849783371 -h2o_ot_precond_4.inp 1 4e-14 -15.85782186391535 -#EOF diff --git a/tests/QS/regtest-ot-refine-3/TEST_FILES.toml b/tests/QS/regtest-ot-refine-3/TEST_FILES.toml new file mode 100644 index 0000000000..caa387ca04 --- /dev/null +++ b/tests/QS/regtest-ot-refine-3/TEST_FILES.toml @@ -0,0 +1,18 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_ot_lwdn_on_the_fly_l1.inp" = [{matcher="M001", tol=5e-14, ref=-17.13045715683762}] +"h2o_ot_poly_on_the_fly_l1.inp" = [{matcher="M001", tol=6e-14, ref=-17.13045715683761}] +"o2_ot_lwdn_on_the_fly_l1.inp" = [{matcher="M001", tol=2e-13, ref=-31.70815200232861}] +"o2_ot_poly_on_the_fly_l1.inp" = [{matcher="M001", tol=2e-13, ref=-31.70815200232861}] +"h2o_ot_refine_3.inp" = [{matcher="M001", tol=3e-14, ref=-17.08884672065213}] +"h2o_ot_refine_4.inp" = [{matcher="M001", tol=2e-14, ref=-17.11857283464189}] +"o2_ot_refine_3.inp" = [{matcher="M001", tol=5e-13, ref=-31.60858514412410}] +"o2_ot_refine_4.inp" = [{matcher="M001", tol=2e-13, ref=-31.58768162895743}] +"h2o_ot_precond_1.inp" = [{matcher="M001", tol=4e-14, ref=-16.05766867329444}] +"h2o_ot_precond_2.inp" = [{matcher="M001", tol=4e-14, ref=-16.06790080254975}] +"h2o_ot_precond_3.inp" = [{matcher="M001", tol=4e-14, ref=-16.02559849783371}] +"h2o_ot_precond_4.inp" = [{matcher="M001", tol=4e-14, ref=-15.85782186391535}] +#EOF diff --git a/tests/QS/regtest-ot-refine/TEST_FILES b/tests/QS/regtest-ot-refine/TEST_FILES deleted file mode 100644 index a8816782f2..0000000000 --- a/tests/QS/regtest-ot-refine/TEST_FILES +++ /dev/null @@ -1,16 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_ot_refine_1.inp 1 1e-13 -17.15555830623747 -h2o_ot_refine_2.inp 1 2e-13 -17.09533893327906 -h2o_ot_refine_diis_1.inp 1 7e-14 -17.16034285286430 -h2o_ot_refine_diis_2.inp 1 3e-14 -17.13286784415029 -o2_ot_refine_1.inp 1 1e-13 -31.50322326962441 -o2_ot_refine_2.inp 1 1e-13 -31.29867256671142 -o2_ot_refine_diis_1.inp 1 8e-14 -31.68975974949591 -o2_ot_refine_diis_2.inp 1 5e-14 -31.26277230138910 -ethylene_l1_loc.inp 13 1.0E-14 0.4063601640E+02 -o2_ot_refine_roks.inp 1 1e-13 -31.23722653728602 -#EOF diff --git a/tests/QS/regtest-ot-refine/TEST_FILES.toml b/tests/QS/regtest-ot-refine/TEST_FILES.toml new file mode 100644 index 0000000000..fef846211b --- /dev/null +++ b/tests/QS/regtest-ot-refine/TEST_FILES.toml @@ -0,0 +1,16 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_ot_refine_1.inp" = [{matcher="M001", tol=1e-13, ref=-17.15555830623747}] +"h2o_ot_refine_2.inp" = [{matcher="M001", tol=2e-13, ref=-17.09533893327906}] +"h2o_ot_refine_diis_1.inp" = [{matcher="M001", tol=7e-14, ref=-17.16034285286430}] +"h2o_ot_refine_diis_2.inp" = [{matcher="M001", tol=3e-14, ref=-17.13286784415029}] +"o2_ot_refine_1.inp" = [{matcher="M001", tol=1e-13, ref=-31.50322326962441}] +"o2_ot_refine_2.inp" = [{matcher="M001", tol=1e-13, ref=-31.29867256671142}] +"o2_ot_refine_diis_1.inp" = [{matcher="M001", tol=8e-14, ref=-31.68975974949591}] +"o2_ot_refine_diis_2.inp" = [{matcher="M001", tol=5e-14, ref=-31.26277230138910}] +"ethylene_l1_loc.inp" = [{matcher="M013", tol=1.0E-14, ref=0.4063601640E+02}] +"o2_ot_refine_roks.inp" = [{matcher="M001", tol=1e-13, ref=-31.23722653728602}] +#EOF diff --git a/tests/QS/regtest-ot/TEST_FILES b/tests/QS/regtest-ot/TEST_FILES deleted file mode 100644 index 8ce326d815..0000000000 --- a/tests/QS/regtest-ot/TEST_FILES +++ /dev/null @@ -1,50 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# test mulliken constraints -C2H4-init.inp 1 2.0E-14 -12.67942273926137 -C2H4.inp 1 3e-14 -13.40449179131761 -# test ddapc constraints -He2_ddapc_constraint.inp 1 2e-12 -5.12409717641076 -He2_ddapc_constraint-2.inp 1 4e-05 -45.939163153444291 -He2_ddapc_constraint-3.inp 1 4e-09 -6.8373640812944796 -# outer scf loop none -He2_none.inp 1 3e-13 -5.14307655580282 -He2_none_full_all.inp 1 7e-13 -5.1463341944901098 -He2_none_full_single.inp 1 3e-13 -5.14635296460525 -He2_none_full_inverse.inp 1 2e-09 -5.1463532149369504 -He2_lumos.inp 0 -# check that ot / geo / mo / pdos can be used together -H2O-geo-ot-evals.inp 1 3e-13 -16.79779859561386 -H2O-geo-ot-mols.inp 1 3e-13 -33.56384349082011 -H2O-geo-ot-pdos.inp 1 3e-13 -17.11010057083330 -H2O-geo-pdos.inp 1 5e-14 -17.11090886162136 -H2O-geo-pdos_comp.inp 1 4e-14 -17.11090886166302 -H2O-geo-ot-pdos-lumo-comp.inp 1 3e-13 -17.11010057083329 -H2O-geo-pdos_comp_list.inp 1 4e-14 -17.11090886166302 -H2O-geo-ot-lumo-all.inp 1 9e-14 -17.08951226957496 -# sic ddapc decoupled -sic_ddapc_rt.inp 1 2E-11 -13.49756236388298 -# introduce coeff -He2_ddapc_constraint-4.inp 1 2e-12 -5.1130698445832703 -#test constraint on becke wight population -H2-BECKE-MD.inp 1 1e-03 -1.2233386124261501 -H2-diffBECKE-ET_coupling.inp 11 5e-08 -1.24257949981589 -# just energy with sic -sic_energy.inp 1 6e-14 -16.68885651353145 -# elf -C2H4-elf.inp 1 1.0E-14 -13.40989428421623 -# analytic poisson solver -He_a_xyz.inp 1 2e-13 -2.7989297163646398 -He_a_xz.inp 1 5e-11 -2.79892785102722 -He_a_yz.inp 1 5e-11 -2.79892785102722 -He_a_xy.inp 1 5e-11 -2.79892785102722 -He_a_x.inp 1 2e-13 -2.79892988624903 -He_a_y.inp 1 2e-13 -2.79892988624903 -He_a_z.inp 1 2e-13 -2.79892988624903 -# DOS -H2O-geo-dos-1.inp 1 5e-14 -17.11090886164507 -H2O-geo-dos-2.inp 1 5e-14 -17.11090886164507 -#EOF diff --git a/tests/QS/regtest-ot/TEST_FILES.toml b/tests/QS/regtest-ot/TEST_FILES.toml new file mode 100644 index 0000000000..53c50957ee --- /dev/null +++ b/tests/QS/regtest-ot/TEST_FILES.toml @@ -0,0 +1,50 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# test mulliken constraints +"C2H4-init.inp" = [{matcher="M001", tol=2.0E-14, ref=-12.67942273926137}] +"C2H4.inp" = [{matcher="M001", tol=3e-14, ref=-13.40449179131761}] +# test ddapc constraints +"He2_ddapc_constraint.inp" = [{matcher="M001", tol=2e-12, ref=-5.12409717641076}] +"He2_ddapc_constraint-2.inp" = [{matcher="M001", tol=4e-05, ref=-45.939163153444291}] +"He2_ddapc_constraint-3.inp" = [{matcher="M001", tol=4e-09, ref=-6.8373640812944796}] +# outer scf loop none +"He2_none.inp" = [{matcher="M001", tol=3e-13, ref=-5.14307655580282}] +"He2_none_full_all.inp" = [{matcher="M001", tol=7e-13, ref=-5.1463341944901098}] +"He2_none_full_single.inp" = [{matcher="M001", tol=3e-13, ref=-5.14635296460525}] +"He2_none_full_inverse.inp" = [{matcher="M001", tol=2e-09, ref=-5.1463532149369504}] +"He2_lumos.inp" = [] +# check that ot / geo / mo / pdos can be used together +"H2O-geo-ot-evals.inp" = [{matcher="M001", tol=3e-13, ref=-16.79779859561386}] +"H2O-geo-ot-mols.inp" = [{matcher="M001", tol=3e-13, ref=-33.56384349082011}] +"H2O-geo-ot-pdos.inp" = [{matcher="M001", tol=3e-13, ref=-17.11010057083330}] +"H2O-geo-pdos.inp" = [{matcher="M001", tol=5e-14, ref=-17.11090886162136}] +"H2O-geo-pdos_comp.inp" = [{matcher="M001", tol=4e-14, ref=-17.11090886166302}] +"H2O-geo-ot-pdos-lumo-comp.inp" = [{matcher="M001", tol=3e-13, ref=-17.11010057083329}] +"H2O-geo-pdos_comp_list.inp" = [{matcher="M001", tol=4e-14, ref=-17.11090886166302}] +"H2O-geo-ot-lumo-all.inp" = [{matcher="M001", tol=9e-14, ref=-17.08951226957496}] +# sic ddapc decoupled +"sic_ddapc_rt.inp" = [{matcher="M001", tol=2E-11, ref=-13.49756236388298}] +# introduce coeff +"He2_ddapc_constraint-4.inp" = [{matcher="M001", tol=2e-12, ref=-5.1130698445832703}] +#test constraint on becke wight population +"H2-BECKE-MD.inp" = [{matcher="M001", tol=1e-03, ref=-1.2233386124261501}] +"H2-diffBECKE-ET_coupling.inp" = [{matcher="M011", tol=5e-08, ref=-1.24257949981589}] +# just energy with sic +"sic_energy.inp" = [{matcher="M001", tol=6e-14, ref=-16.68885651353145}] +# elf +"C2H4-elf.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.40989428421623}] +# analytic poisson solver +"He_a_xyz.inp" = [{matcher="M001", tol=2e-13, ref=-2.7989297163646398}] +"He_a_xz.inp" = [{matcher="M001", tol=5e-11, ref=-2.79892785102722}] +"He_a_yz.inp" = [{matcher="M001", tol=5e-11, ref=-2.79892785102722}] +"He_a_xy.inp" = [{matcher="M001", tol=5e-11, ref=-2.79892785102722}] +"He_a_x.inp" = [{matcher="M001", tol=2e-13, ref=-2.79892988624903}] +"He_a_y.inp" = [{matcher="M001", tol=2e-13, ref=-2.79892988624903}] +"He_a_z.inp" = [{matcher="M001", tol=2e-13, ref=-2.79892988624903}] +# DOS +"H2O-geo-dos-1.inp" = [{matcher="M001", tol=5e-14, ref=-17.11090886164507}] +"H2O-geo-dos-2.inp" = [{matcher="M001", tol=5e-14, ref=-17.11090886164507}] +#EOF diff --git a/tests/QS/regtest-p-efield/TEST_FILES b/tests/QS/regtest-p-efield/TEST_FILES deleted file mode 100644 index 05b0005922..0000000000 --- a/tests/QS/regtest-p-efield/TEST_FILES +++ /dev/null @@ -1,22 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# test mulliken constraints -H2O-field-gopt.inp 1 3e-11 -16.82099420860903 -H2O-field-gopt-lsd.inp 1 4e-12 -16.84348812829990 -H2O-field.inp 1 4e-13 -15.90320150373305 -H2O-field-lsd.inp 1 4e-14 -15.92914916395207 -H2O-field-list.inp 2 1e-14 -0.171095788220e+02 -HF-field.inp 1 1e-12 -24.70767796237102 -HF-field-gopt.inp 1 1e-12 -24.70292863028889 -HF-field-debug.inp 0 1e-12 -HF-dfilter-debug.inp 0 1e-12 -HF-dfield-gopt.inp 1 1e-12 -24.70417205608725 -HF-dfield.inp 1 1e-12 -24.70404339826408 -HF-dfield-debug.inp 0 1e-12 -HF-loc-field.inp 1 1e-12 -24.70412191165735 -HF-loc-field-gopt.inp 1 1e-12 -24.72100063320875 -HF-loc-field-debug.inp 0 1e-12 -#EOF diff --git a/tests/QS/regtest-p-efield/TEST_FILES.toml b/tests/QS/regtest-p-efield/TEST_FILES.toml new file mode 100644 index 0000000000..a716f26134 --- /dev/null +++ b/tests/QS/regtest-p-efield/TEST_FILES.toml @@ -0,0 +1,22 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# test mulliken constraints +"H2O-field-gopt.inp" = [{matcher="M001", tol=3e-11, ref=-16.82099420860903}] +"H2O-field-gopt-lsd.inp" = [{matcher="M001", tol=4e-12, ref=-16.84348812829990}] +"H2O-field.inp" = [{matcher="M001", tol=4e-13, ref=-15.90320150373305}] +"H2O-field-lsd.inp" = [{matcher="M001", tol=4e-14, ref=-15.92914916395207}] +"H2O-field-list.inp" = [{matcher="M002", tol=1e-14, ref=-0.171095788220e+02}] +"HF-field.inp" = [{matcher="M001", tol=1e-12, ref=-24.70767796237102}] +"HF-field-gopt.inp" = [{matcher="M001", tol=1e-12, ref=-24.70292863028889}] +"HF-field-debug.inp" = [] +"HF-dfilter-debug.inp" = [] +"HF-dfield-gopt.inp" = [{matcher="M001", tol=1e-12, ref=-24.70417205608725}] +"HF-dfield.inp" = [{matcher="M001", tol=1e-12, ref=-24.70404339826408}] +"HF-dfield-debug.inp" = [] +"HF-loc-field.inp" = [{matcher="M001", tol=1e-12, ref=-24.70412191165735}] +"HF-loc-field-gopt.inp" = [{matcher="M001", tol=1e-12, ref=-24.72100063320875}] +"HF-loc-field-debug.inp" = [] +#EOF diff --git a/tests/QS/regtest-pao-1/TEST_FILES b/tests/QS/regtest-pao-1/TEST_FILES deleted file mode 100644 index 91aaeac4da..0000000000 --- a/tests/QS/regtest-pao-1/TEST_FILES +++ /dev/null @@ -1,23 +0,0 @@ -# All pao methods should reproduce the reference energy -H2_ref.inp 11 9e-14 -1.160920966916433 -H2_pao_exp.inp 11 1e-07 -1.160920966911983 -H2_pao_fock.inp 11 1e-07 -1.160920966911983 -H2_pao_rotinv.inp 11 1e-07 -1.160920966911983 -H2_pao_gth.inp 11 1e-07 -1.160920966911983 -H2_pao_equi.inp 11 1e-07 -1.160920966911983 -# -H2_pao_MD.inp 2 1e-07 -0.116085621247E+01 -# -H2_pao_exp_checkgrad.inp 0 -H2_pao_fock_checkgrad.inp 0 -H2_pao_rotinv_checkgrad.inp 0 -H2_pao_gth_checkgrad.inp 0 -H2_pao_equi_checkgrad.inp 0 -# -H2_pao_fock_checkforces.inp 0 -H2_pao_rotinv_checkforces.inp 0 -# -# using single frame of H2 for predicting H2O with pao disabled on Oxygen -# ...obviously the resulting energy is way off. -H2O_hybrid_ML.inp 11 1e-10 -17.187378917410030 -#EOF diff --git a/tests/QS/regtest-pao-1/TEST_FILES.toml b/tests/QS/regtest-pao-1/TEST_FILES.toml new file mode 100644 index 0000000000..7b4f0b7673 --- /dev/null +++ b/tests/QS/regtest-pao-1/TEST_FILES.toml @@ -0,0 +1,23 @@ +# All pao methods should reproduce the reference energy +"H2_ref.inp" = [{matcher="M011", tol=9e-14, ref=-1.160920966916433}] +"H2_pao_exp.inp" = [{matcher="M011", tol=1e-07, ref=-1.160920966911983}] +"H2_pao_fock.inp" = [{matcher="M011", tol=1e-07, ref=-1.160920966911983}] +"H2_pao_rotinv.inp" = [{matcher="M011", tol=1e-07, ref=-1.160920966911983}] +"H2_pao_gth.inp" = [{matcher="M011", tol=1e-07, ref=-1.160920966911983}] +"H2_pao_equi.inp" = [{matcher="M011", tol=1e-07, ref=-1.160920966911983}] +# +"H2_pao_MD.inp" = [{matcher="M002", tol=1e-07, ref=-0.116085621247E+01}] +# +"H2_pao_exp_checkgrad.inp" = [] +"H2_pao_fock_checkgrad.inp" = [] +"H2_pao_rotinv_checkgrad.inp" = [] +"H2_pao_gth_checkgrad.inp" = [] +"H2_pao_equi_checkgrad.inp" = [] +# +"H2_pao_fock_checkforces.inp" = [] +"H2_pao_rotinv_checkforces.inp" = [] +# +# using single frame of H2 for predicting H2O with pao disabled on Oxygen +# ...obviously the resulting energy is way off. +"H2O_hybrid_ML.inp" = [{matcher="M011", tol=1e-10, ref=-17.187378917410030}] +#EOF diff --git a/tests/QS/regtest-pao-2/TEST_FILES b/tests/QS/regtest-pao-2/TEST_FILES deleted file mode 100644 index 3d2860550e..0000000000 --- a/tests/QS/regtest-pao-2/TEST_FILES +++ /dev/null @@ -1,33 +0,0 @@ -# All pao methods should reproduce the reference energy -H2O_ref.inp 11 9e-14 -17.202700812329230 -H2O_pao_exp.inp 11 1e-08 -17.202700812326320 -H2O_pao_fock.inp 11 1e-08 -17.202700812326320 -H2O_pao_rotinv.inp 11 1e-06 -17.202700812326320 -H2O_pao_eq_prim.inp 11 3e-09 -17.202700812326320 -H2O_pao_gth.inp 11 9e-05 -17.202700812326320 -H2O_pao_equi.inp 11 1e-08 -17.202700812326320 -# -# molecular blocking and single precision -# -H2O_pao_exp_cluster.inp 11 1e-08 -17.202700812326320 -H2O_pao_exp_cluster_MD.inp 2 2e-05 -17.2025787384 -# -# hybrids calculations where Oxygen uses full primary basis set -# -H2O_pao_exp_hybrid.inp 11 1e-08 -17.202700812326320 -H2O_pao_fock_hybrid.inp 11 1e-08 -17.202700812326320 -H2O_pao_rotinv_hybrid.inp 11 1e-06 -17.202700812326320 -H2O_pao_gth_hybrid.inp 11 9e-05 -17.202700812326320 -H2O_pao_equi_hybrid.inp 11 1e-08 -17.202700812326320 -# -# rotated system, energy changes slightly due to grid and cell -# -H2O_ref2.inp 11 9e-14 -17.202822380856801 -H2O_pao_rotinv_restart.inp 11 1e-06 -17.202822380853704 -# -# misc -# -H2O_pao_check_grad.inp 0 -H2O_pao_mixing.inp 11 1e-07 -17.204698253588596 -H2O_pao_minimal.inp 11 1e-07 -17.140031230468164 -#EOF diff --git a/tests/QS/regtest-pao-2/TEST_FILES.toml b/tests/QS/regtest-pao-2/TEST_FILES.toml new file mode 100644 index 0000000000..2c067ba775 --- /dev/null +++ b/tests/QS/regtest-pao-2/TEST_FILES.toml @@ -0,0 +1,33 @@ +# All pao methods should reproduce the reference energy +"H2O_ref.inp" = [{matcher="M011", tol=9e-14, ref=-17.202700812329230}] +"H2O_pao_exp.inp" = [{matcher="M011", tol=1e-08, ref=-17.202700812326320}] +"H2O_pao_fock.inp" = [{matcher="M011", tol=1e-08, ref=-17.202700812326320}] +"H2O_pao_rotinv.inp" = [{matcher="M011", tol=1e-06, ref=-17.202700812326320}] +"H2O_pao_eq_prim.inp" = [{matcher="M011", tol=3e-09, ref=-17.202700812326320}] +"H2O_pao_gth.inp" = [{matcher="M011", tol=9e-05, ref=-17.202700812326320}] +"H2O_pao_equi.inp" = [{matcher="M011", tol=1e-08, ref=-17.202700812326320}] +# +# molecular blocking and single precision +# +"H2O_pao_exp_cluster.inp" = [{matcher="M011", tol=1e-08, ref=-17.202700812326320}] +"H2O_pao_exp_cluster_MD.inp" = [{matcher="M002", tol=2e-05, ref=-17.2025787384}] +# +# hybrids calculations where Oxygen uses full primary basis set +# +"H2O_pao_exp_hybrid.inp" = [{matcher="M011", tol=1e-08, ref=-17.202700812326320}] +"H2O_pao_fock_hybrid.inp" = [{matcher="M011", tol=1e-08, ref=-17.202700812326320}] +"H2O_pao_rotinv_hybrid.inp" = [{matcher="M011", tol=1e-06, ref=-17.202700812326320}] +"H2O_pao_gth_hybrid.inp" = [{matcher="M011", tol=9e-05, ref=-17.202700812326320}] +"H2O_pao_equi_hybrid.inp" = [{matcher="M011", tol=1e-08, ref=-17.202700812326320}] +# +# rotated system, energy changes slightly due to grid and cell +# +"H2O_ref2.inp" = [{matcher="M011", tol=9e-14, ref=-17.202822380856801}] +"H2O_pao_rotinv_restart.inp" = [{matcher="M011", tol=1e-06, ref=-17.202822380853704}] +# +# misc +# +"H2O_pao_check_grad.inp" = [] +"H2O_pao_mixing.inp" = [{matcher="M011", tol=1e-07, ref=-17.204698253588596}] +"H2O_pao_minimal.inp" = [{matcher="M011", tol=1e-07, ref=-17.140031230468164}] +#EOF diff --git a/tests/QS/regtest-pao-3/TEST_FILES b/tests/QS/regtest-pao-3/TEST_FILES deleted file mode 100644 index bd3b784d5b..0000000000 --- a/tests/QS/regtest-pao-3/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -# For a single atom PAO's initial guess should be reasonably close to the true solution -He_ref.inp 11 2e-13 -2.889334869153459 -He_pao_initguess_exp.inp 11 5e-4 -2.889334869153459 -He_pao_initguess_fock.inp 11 5e-4 -2.889334869153459 -He_pao_initguess_rotinv.inp 11 5e-4 -2.889334869153459 -He_pao_initguess_gth.inp 11 5e-4 -2.889334869153459 -He_pao_initguess_equi.inp 11 5e-4 -2.889334869153459 -#EOF diff --git a/tests/QS/regtest-pao-3/TEST_FILES.toml b/tests/QS/regtest-pao-3/TEST_FILES.toml new file mode 100644 index 0000000000..6063ab5bd2 --- /dev/null +++ b/tests/QS/regtest-pao-3/TEST_FILES.toml @@ -0,0 +1,8 @@ +# For a single atom PAO's initial guess should be reasonably close to the true solution +"He_ref.inp" = [{matcher="M011", tol=2e-13, ref=-2.889334869153459}] +"He_pao_initguess_exp.inp" = [{matcher="M011", tol=5e-4, ref=-2.889334869153459}] +"He_pao_initguess_fock.inp" = [{matcher="M011", tol=5e-4, ref=-2.889334869153459}] +"He_pao_initguess_rotinv.inp" = [{matcher="M011", tol=5e-4, ref=-2.889334869153459}] +"He_pao_initguess_gth.inp" = [{matcher="M011", tol=5e-4, ref=-2.889334869153459}] +"He_pao_initguess_equi.inp" = [{matcher="M011", tol=5e-4, ref=-2.889334869153459}] +#EOF diff --git a/tests/QS/regtest-pao-4/TEST_FILES b/tests/QS/regtest-pao-4/TEST_FILES deleted file mode 100644 index 98007647fa..0000000000 --- a/tests/QS/regtest-pao-4/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -# generate training-data / reference -H2_dist_0.7_pao.inp 11 2e-13 -1.162990066005869 -H2_dist_0.9_pao.inp 11 2e-13 -1.153696829899648 -H2_dist_1.2_pao.inp 11 2e-13 -1.105593015895884 -# -# predict mid-point using machine learning -H2_dist_0.9_GP.inp 11 1e-4 -1.153696829898623 -H2_dist_0.9_NN.inp 11 1e-4 -1.153696829898623 -H2_dist_0.9_LAZY.inp 11 5e-4 -1.153696829898623 -# -# check forces -H2_GP_pot_checkforces.inp 0 -H2_GP_overlap_checkforces.inp 0 -H2_GP_r12_checkforces.inp 0 -H2_LAZY_checkforces.inp 0 -H2_NN_r12_checkforces.inp 0 -# -#EOF diff --git a/tests/QS/regtest-pao-4/TEST_FILES.toml b/tests/QS/regtest-pao-4/TEST_FILES.toml new file mode 100644 index 0000000000..14bd2bf031 --- /dev/null +++ b/tests/QS/regtest-pao-4/TEST_FILES.toml @@ -0,0 +1,18 @@ +# generate training-data / reference +"H2_dist_0.7_pao.inp" = [{matcher="M011", tol=2e-13, ref=-1.162990066005869}] +"H2_dist_0.9_pao.inp" = [{matcher="M011", tol=2e-13, ref=-1.153696829899648}] +"H2_dist_1.2_pao.inp" = [{matcher="M011", tol=2e-13, ref=-1.105593015895884}] +# +# predict mid-point using machine learning +"H2_dist_0.9_GP.inp" = [{matcher="M011", tol=1e-4, ref=-1.153696829898623}] +"H2_dist_0.9_NN.inp" = [{matcher="M011", tol=1e-4, ref=-1.153696829898623}] +"H2_dist_0.9_LAZY.inp" = [{matcher="M011", tol=5e-4, ref=-1.153696829898623}] +# +# check forces +"H2_GP_pot_checkforces.inp" = [] +"H2_GP_overlap_checkforces.inp" = [] +"H2_GP_r12_checkforces.inp" = [] +"H2_LAZY_checkforces.inp" = [] +"H2_NN_r12_checkforces.inp" = [] +# +#EOF diff --git a/tests/QS/regtest-pao-5/TEST_FILES b/tests/QS/regtest-pao-5/TEST_FILES deleted file mode 100644 index e9aadfbc5d..0000000000 --- a/tests/QS/regtest-pao-5/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -2H2O_equivar_ML.inp 11 1e-9 -34.467985160768627 -2H2O_equivar_ML_checkforces.inp 0 - -#EOF diff --git a/tests/QS/regtest-pao-5/TEST_FILES.toml b/tests/QS/regtest-pao-5/TEST_FILES.toml new file mode 100644 index 0000000000..adb2e581d4 --- /dev/null +++ b/tests/QS/regtest-pao-5/TEST_FILES.toml @@ -0,0 +1,4 @@ +"2H2O_equivar_ML.inp" = [{matcher="M011", tol=1e-9, ref=-34.467985160768627}] +"2H2O_equivar_ML_checkforces.inp" = [] + +#EOF diff --git a/tests/QS/regtest-pexsi/TEST_FILES b/tests/QS/regtest-pexsi/TEST_FILES deleted file mode 100644 index 3beb5a6498..0000000000 --- a/tests/QS/regtest-pexsi/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -test_pexsi_md.inp 11 4e-13 -17.161733577340730 -test_pexsi.inp 11 1e-10 -103.006481139376916 -test_entropic_pexsi.inp 11 6e-11 -31.161826985004726 -rho_mixing_pexsi.inp 11 1e-10 -43.839713739029456 -#EOF diff --git a/tests/QS/regtest-pexsi/TEST_FILES.toml b/tests/QS/regtest-pexsi/TEST_FILES.toml new file mode 100644 index 0000000000..07c582542d --- /dev/null +++ b/tests/QS/regtest-pexsi/TEST_FILES.toml @@ -0,0 +1,5 @@ +"test_pexsi_md.inp" = [{matcher="M011", tol=4e-13, ref=-17.161733577340730}] +"test_pexsi.inp" = [{matcher="M011", tol=1e-10, ref=-103.006481139376916}] +"test_entropic_pexsi.inp" = [{matcher="M011", tol=6e-11, ref=-31.161826985004726}] +"rho_mixing_pexsi.inp" = [{matcher="M011", tol=1e-10, ref=-43.839713739029456}] +#EOF diff --git a/tests/QS/regtest-plus_u/TEST_FILES b/tests/QS/regtest-plus_u/TEST_FILES deleted file mode 100644 index 2275abf171..0000000000 --- a/tests/QS/regtest-plus_u/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -H2O-rks-diag.inp 24 1E-11 0.0081038814259000000 -H2O-rks-otcg.inp 24 2e-07 0.0081042461219499994 -H2O-uks-diag.inp 24 3e-12 0.0070826097691200000 -H2O-uks-otcg.inp 24 1e-07 0.0070825676291199997 -H2O-rks-diag-mulliken.inp 24 2e-11 0.04016461029714 -H2O-rks-otcg-mulliken.inp 24 9e-08 0.04016161493608 -H2O-uks-diag-mulliken.inp 24 5e-13 0.04340509184236 -H2O-uks-otcg-mulliken.inp 24 2e-08 0.04340807378205 -H2O-rks-diag-lowdin.inp 24 1E-12 0.07674874415138 -H2O-rks-otcg-lowdin.inp 24 1E-12 0.07674870925125 -H2O-uks-diag-lowdin.inp 24 1E-12 0.08364867485442 -H2O-uks-otcg-lowdin.inp 24 1e-08 0.08365011953223 -# U ramping -H2O-rks-u_ramping.inp 24 1e-06 0.0401615789381200020 -H2O-uks-u_ramping.inp 24 3e-07 0.0401667259122000030 -# U ramping with reset -H2O-rks-u_ramping_reset.inp 24 1e-06 0.0401603036212100010 -H2O-uks-u_ramping_reset.inp 24 3e-07 0.0401651853272299990 -#EOF diff --git a/tests/QS/regtest-plus_u/TEST_FILES.toml b/tests/QS/regtest-plus_u/TEST_FILES.toml new file mode 100644 index 0000000000..fe4abd4d1f --- /dev/null +++ b/tests/QS/regtest-plus_u/TEST_FILES.toml @@ -0,0 +1,19 @@ +"H2O-rks-diag.inp" = [{matcher="M024", tol=1E-11, ref=0.0081038814259000000}] +"H2O-rks-otcg.inp" = [{matcher="M024", tol=2e-07, ref=0.0081042461219499994}] +"H2O-uks-diag.inp" = [{matcher="M024", tol=3e-12, ref=0.0070826097691200000}] +"H2O-uks-otcg.inp" = [{matcher="M024", tol=1e-07, ref=0.0070825676291199997}] +"H2O-rks-diag-mulliken.inp" = [{matcher="M024", tol=2e-11, ref=0.04016461029714}] +"H2O-rks-otcg-mulliken.inp" = [{matcher="M024", tol=9e-08, ref=0.04016161493608}] +"H2O-uks-diag-mulliken.inp" = [{matcher="M024", tol=5e-13, ref=0.04340509184236}] +"H2O-uks-otcg-mulliken.inp" = [{matcher="M024", tol=2e-08, ref=0.04340807378205}] +"H2O-rks-diag-lowdin.inp" = [{matcher="M024", tol=1E-12, ref=0.07674874415138}] +"H2O-rks-otcg-lowdin.inp" = [{matcher="M024", tol=1E-12, ref=0.07674870925125}] +"H2O-uks-diag-lowdin.inp" = [{matcher="M024", tol=1E-12, ref=0.08364867485442}] +"H2O-uks-otcg-lowdin.inp" = [{matcher="M024", tol=1e-08, ref=0.08365011953223}] +# U ramping +"H2O-rks-u_ramping.inp" = [{matcher="M024", tol=1e-06, ref=0.0401615789381200020}] +"H2O-uks-u_ramping.inp" = [{matcher="M024", tol=3e-07, ref=0.0401667259122000030}] +# U ramping with reset +"H2O-rks-u_ramping_reset.inp" = [{matcher="M024", tol=1e-06, ref=0.0401603036212100010}] +"H2O-uks-u_ramping_reset.inp" = [{matcher="M024", tol=3e-07, ref=0.0401651853272299990}] +#EOF diff --git a/tests/QS/regtest-pod/TEST_FILES b/tests/QS/regtest-pod/TEST_FILES deleted file mode 100644 index 2f85f6f04a..0000000000 --- a/tests/QS/regtest-pod/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -# POD regression test - coupling values -helium-pbe-3A.inp 1 1.0e-10 -5.07324596212970 -helium-pbe-4A.inp 1 1.0e-6 -5.08059541375963 -helium-pbe-5A.inp 1 1.0e-6 -5.08297661548146 -ethylene-pbe-4A.inp 1 1.0e-10 -26.56120428945601 -furane-pbe-4A.inp 1 1.0e-10 -80.83277823390648 -#EOF diff --git a/tests/QS/regtest-pod/TEST_FILES.toml b/tests/QS/regtest-pod/TEST_FILES.toml new file mode 100644 index 0000000000..a96a61b7c5 --- /dev/null +++ b/tests/QS/regtest-pod/TEST_FILES.toml @@ -0,0 +1,7 @@ +# POD regression test - coupling values +"helium-pbe-3A.inp" = [{matcher="M001", tol=1.0e-10, ref=-5.07324596212970}] +"helium-pbe-4A.inp" = [{matcher="M001", tol=1.0e-6, ref=-5.08059541375963}] +"helium-pbe-5A.inp" = [{matcher="M001", tol=1.0e-6, ref=-5.08297661548146}] +"ethylene-pbe-4A.inp" = [{matcher="M001", tol=1.0e-10, ref=-26.56120428945601}] +"furane-pbe-4A.inp" = [{matcher="M001", tol=1.0e-10, ref=-80.83277823390648}] +#EOF diff --git a/tests/QS/regtest-polar/TEST_FILES b/tests/QS/regtest-polar/TEST_FILES deleted file mode 100644 index 08c14d87e8..0000000000 --- a/tests/QS/regtest-polar/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_LRraman.inp 60 1e-04 0.006179870499 -h2o_LRraman_loc.inp 60 1e-04 0.009267643345 -h2o_LRraman_noort.inp 60 2e-05 0.020215112241 -H2O_md_polar.inp 60 6e-04 0.619379304308 -xTB_LRraman.inp 60 2e-05 0.807352993847 -xTB_LRraman_loc.inp 60 2e-05 0.807352993847 -h2o_LRraman_LRI.inp 60 4e-04 0.004283834553 -#EOF diff --git a/tests/QS/regtest-polar/TEST_FILES.toml b/tests/QS/regtest-polar/TEST_FILES.toml new file mode 100644 index 0000000000..083c616850 --- /dev/null +++ b/tests/QS/regtest-polar/TEST_FILES.toml @@ -0,0 +1,13 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_LRraman.inp" = [{matcher="M060", tol=1e-04, ref=0.006179870499}] +"h2o_LRraman_loc.inp" = [{matcher="M060", tol=1e-04, ref=0.009267643345}] +"h2o_LRraman_noort.inp" = [{matcher="M060", tol=2e-05, ref=0.020215112241}] +"H2O_md_polar.inp" = [{matcher="M060", tol=6e-04, ref=0.619379304308}] +"xTB_LRraman.inp" = [{matcher="M060", tol=2e-05, ref=0.807352993847}] +"xTB_LRraman_loc.inp" = [{matcher="M060", tol=2e-05, ref=0.807352993847}] +"h2o_LRraman_LRI.inp" = [{matcher="M060", tol=4e-04, ref=0.004283834553}] +#EOF diff --git a/tests/QS/regtest-properties/resp/TEST_FILES b/tests/QS/regtest-properties/resp/TEST_FILES deleted file mode 100644 index 1d9a648abe..0000000000 --- a/tests/QS/regtest-properties/resp/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# 51 compare to the RESP charge on atom with index 1 -# for details see cp2k/tools/do_regtest -# RESP fitting -CH3OH_nonperiodic.inp 51 1.0E-14 4.418290 -CH3OH_periodic.inp 51 1.0E-14 2.456029 -graphite.inp 51 1.0E-14 -1.073313 -CH3OH_periodic_repeat.inp 51 1.0E-14 -4.871712 -graphite_REPEAT.inp 51 1.0E-14 0.006058 -#EOF diff --git a/tests/QS/regtest-properties/resp/TEST_FILES.toml b/tests/QS/regtest-properties/resp/TEST_FILES.toml new file mode 100644 index 0000000000..189158048f --- /dev/null +++ b/tests/QS/regtest-properties/resp/TEST_FILES.toml @@ -0,0 +1,13 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# 51 compare to the RESP charge on atom with index 1 +# for details see cp2k/tools/do_regtest +# RESP fitting +"CH3OH_nonperiodic.inp" = [{matcher="M051", tol=1.0E-14, ref=4.418290}] +"CH3OH_periodic.inp" = [{matcher="M051", tol=1.0E-14, ref=2.456029}] +"graphite.inp" = [{matcher="M051", tol=1.0E-14, ref=-1.073313}] +"CH3OH_periodic_repeat.inp" = [{matcher="M051", tol=1.0E-14, ref=-4.871712}] +"graphite_REPEAT.inp" = [{matcher="M051", tol=1.0E-14, ref=0.006058}] +#EOF diff --git a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES deleted file mode 100644 index b8b1c9f764..0000000000 --- a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -# testing implicit (generalized) Poisson solver -Ar_periodic.inp 1 2e-9 -21.074667254237461 -Ar_mixed_periodic_aa_planar.inp 1 1e-12 -21.074667262658934 -Ar_mixed_cuboidal.inp 1 4e-12 -21.074470225560631 -Ar_mixed_cylindrical.inp 1 5e-12 -21.074471695486011 -Ar_neumann_x_periodic_yz.inp 1 1e-12 -21.07468629467315 -Ar_neumann_z_periodic_xy.inp 1 1e-12 -21.07468629467315 -Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp 1 1e-12 -21.07438829550814 -#EOF diff --git a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES.toml new file mode 100644 index 0000000000..9a6b508b02 --- /dev/null +++ b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES.toml @@ -0,0 +1,9 @@ +# testing implicit (generalized) Poisson solver +"Ar_periodic.inp" = [{matcher="M001", tol=2e-9, ref=-21.074667254237461}] +"Ar_mixed_periodic_aa_planar.inp" = [{matcher="M001", tol=1e-12, ref=-21.074667262658934}] +"Ar_mixed_cuboidal.inp" = [{matcher="M001", tol=4e-12, ref=-21.074470225560631}] +"Ar_mixed_cylindrical.inp" = [{matcher="M001", tol=5e-12, ref=-21.074471695486011}] +"Ar_neumann_x_periodic_yz.inp" = [{matcher="M001", tol=1e-12, ref=-21.07468629467315}] +"Ar_neumann_z_periodic_xy.inp" = [{matcher="M001", tol=1e-12, ref=-21.07468629467315}] +"Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp" = [{matcher="M001", tol=1e-12, ref=-21.07438829550814}] +#EOF diff --git a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES deleted file mode 100644 index bb306fb974..0000000000 --- a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -Ar_mixed_periodic_planar.inp 1 1e-12 -21.074668777975461 -Ar_mixed_periodic_cuboidal.inp 1 1e-12 -21.074670136724301 -Ar_mixed_periodic_cylindrical.inp 1 1e-12 -21.074668222090018 -Ar_mixed_periodic_cylindrical_yaa_zaa.inp 1 1e-12 -21.074386262302514 -Ar_neumann.inp 1 4e-12 -21.074532520129981 -#EOF diff --git a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES.toml new file mode 100644 index 0000000000..e817b100c9 --- /dev/null +++ b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES.toml @@ -0,0 +1,6 @@ +"Ar_mixed_periodic_planar.inp" = [{matcher="M001", tol=1e-12, ref=-21.074668777975461}] +"Ar_mixed_periodic_cuboidal.inp" = [{matcher="M001", tol=1e-12, ref=-21.074670136724301}] +"Ar_mixed_periodic_cylindrical.inp" = [{matcher="M001", tol=1e-12, ref=-21.074668222090018}] +"Ar_mixed_periodic_cylindrical_yaa_zaa.inp" = [{matcher="M001", tol=1e-12, ref=-21.074386262302514}] +"Ar_neumann.inp" = [{matcher="M001", tol=4e-12, ref=-21.074532520129981}] +#EOF diff --git a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES deleted file mode 100644 index 5aee38d22e..0000000000 --- a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -Ar_mixed_aa_planar.inp 1 5e-12 -21.074468020161298 -Ar_mixed_planar.inp 1 4e-12 -21.074467624675577 -Ar_mixed_aa_planar-ns_cell.inp 1 1e-12 -31.31642933739782 -Ar_spatial_dep_dielec.inp 1 1e-12 -33.088693607109207 -Ar_mixed_aa_planar-osc-field.inp 1 2e-12 -21.07446805345539 -#EOF diff --git a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES.toml new file mode 100644 index 0000000000..05c510d851 --- /dev/null +++ b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES.toml @@ -0,0 +1,6 @@ +"Ar_mixed_aa_planar.inp" = [{matcher="M001", tol=5e-12, ref=-21.074468020161298}] +"Ar_mixed_planar.inp" = [{matcher="M001", tol=4e-12, ref=-21.074467624675577}] +"Ar_mixed_aa_planar-ns_cell.inp" = [{matcher="M001", tol=1e-12, ref=-31.31642933739782}] +"Ar_spatial_dep_dielec.inp" = [{matcher="M001", tol=1e-12, ref=-33.088693607109207}] +"Ar_mixed_aa_planar-osc-field.inp" = [{matcher="M001", tol=2e-12, ref=-21.07446805345539}] +#EOF diff --git a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES deleted file mode 100644 index 76d665f6f0..0000000000 --- a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -# testing implicit (generalized) Poisson solver -H2O_periodic.inp 1 1e-12 -17.23756105673132 -H2plus2_implicit_md.inp 11 1e-12 -0.480570779548886 -Hplus_dbl_cstr_md.inp 11 2e-12 -0.240556884153805 -H2O_dbl_cstr_otcg.inp 1 1e-12 -17.219858377889120 -#EOF diff --git a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml new file mode 100644 index 0000000000..f7474960a1 --- /dev/null +++ b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml @@ -0,0 +1,6 @@ +# testing implicit (generalized) Poisson solver +"H2O_periodic.inp" = [{matcher="M001", tol=1e-12, ref=-17.23756105673132}] +"H2plus2_implicit_md.inp" = [{matcher="M011", tol=1e-12, ref=-0.480570779548886}] +"Hplus_dbl_cstr_md.inp" = [{matcher="M011", tol=2e-12, ref=-0.240556884153805}] +"H2O_dbl_cstr_otcg.inp" = [{matcher="M001", tol=1e-12, ref=-17.219858377889120}] +#EOF diff --git a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES deleted file mode 100644 index 508d66c59a..0000000000 --- a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -H2O_mixed_periodic_aa_planar.inp 1 1e-12 -17.23324626886945 -H2O_mixed_periodic_planar.inp 1 1e-12 -17.23057683721551 -H2O_spatial_rho_dep_dielec.inp 1 1e-12 -17.224464501922753 -#EOF diff --git a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES.toml new file mode 100644 index 0000000000..d6a0d01f7d --- /dev/null +++ b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES.toml @@ -0,0 +1,4 @@ +"H2O_mixed_periodic_aa_planar.inp" = [{matcher="M001", tol=1e-12, ref=-17.23324626886945}] +"H2O_mixed_periodic_planar.inp" = [{matcher="M001", tol=1e-12, ref=-17.23057683721551}] +"H2O_spatial_rho_dep_dielec.inp" = [{matcher="M001", tol=1e-12, ref=-17.224464501922753}] +#EOF diff --git a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES deleted file mode 100644 index d1a0f81055..0000000000 --- a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_mixed_periodic_cuboidal.inp 1 1e-12 -17.23631232134796 -H2O_mixed_periodic_cylindrical.inp 1 1e-12 -17.32193400041273 -#EOF diff --git a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES.toml new file mode 100644 index 0000000000..108925aaf4 --- /dev/null +++ b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_mixed_periodic_cuboidal.inp" = [{matcher="M001", tol=1e-12, ref=-17.23631232134796}] +"H2O_mixed_periodic_cylindrical.inp" = [{matcher="M001", tol=1e-12, ref=-17.32193400041273}] +#EOF diff --git a/tests/QS/regtest-rel/TEST_FILES b/tests/QS/regtest-rel/TEST_FILES deleted file mode 100644 index 72c30fef13..0000000000 --- a/tests/QS/regtest-rel/TEST_FILES +++ /dev/null @@ -1,10 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# see regtest/TEST_FILES -h2o-1.inp 1 1e-12 -75.93975427735262 -h2o-2.inp 1 1E-12 -75.93978939364264 -h2o-3.inp 1 7e-11 -75.94409355435376 -h2o-4.inp 1 6e-11 -75.95928403905509 -h2o-5.inp 1 1E-10 -75.51398967168370 -Hg_rel.inp 1 1e-10 -19596.665356255707593 -#EOF diff --git a/tests/QS/regtest-rel/TEST_FILES.toml b/tests/QS/regtest-rel/TEST_FILES.toml new file mode 100644 index 0000000000..e38f556202 --- /dev/null +++ b/tests/QS/regtest-rel/TEST_FILES.toml @@ -0,0 +1,10 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +"h2o-1.inp" = [{matcher="M001", tol=1e-12, ref=-75.93975427735262}] +"h2o-2.inp" = [{matcher="M001", tol=1E-12, ref=-75.93978939364264}] +"h2o-3.inp" = [{matcher="M001", tol=7e-11, ref=-75.94409355435376}] +"h2o-4.inp" = [{matcher="M001", tol=6e-11, ref=-75.95928403905509}] +"h2o-5.inp" = [{matcher="M001", tol=1E-10, ref=-75.51398967168370}] +"Hg_rel.inp" = [{matcher="M001", tol=1e-10, ref=-19596.665356255707593}] +#EOF diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic-2/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2-cubic-2/TEST_FILES deleted file mode 100644 index 526a43ee5b..0000000000 --- a/tests/QS/regtest-ri-laplace-mp2-cubic-2/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -H2O_md.inp 11 5e-10 -17.035040060195037 -H2O_md_periodic.inp 11 5e-10 -17.072819528277421 -H2O_dh_admm.inp 11 1e-8 -17.374161311241036 -H2O_dh_meta.inp 11 1e-8 -17.098390876814651 -H2O_dh_stress.inp 31 1e-5 -1.06026734706E+05 -CH3_md.inp 11 5e-10 -7.305999531027744 -#EOF diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic-2/TEST_FILES.toml b/tests/QS/regtest-ri-laplace-mp2-cubic-2/TEST_FILES.toml new file mode 100644 index 0000000000..f18ba0f07d --- /dev/null +++ b/tests/QS/regtest-ri-laplace-mp2-cubic-2/TEST_FILES.toml @@ -0,0 +1,7 @@ +"H2O_md.inp" = [{matcher="M011", tol=5e-10, ref=-17.035040060195037}] +"H2O_md_periodic.inp" = [{matcher="M011", tol=5e-10, ref=-17.072819528277421}] +"H2O_dh_admm.inp" = [{matcher="M011", tol=1e-8, ref=-17.374161311241036}] +"H2O_dh_meta.inp" = [{matcher="M011", tol=1e-8, ref=-17.098390876814651}] +"H2O_dh_stress.inp" = [{matcher="M031", tol=1e-5, ref=-1.06026734706E+05}] +"CH3_md.inp" = [{matcher="M011", tol=5e-10, ref=-7.305999531027744}] +#EOF diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES deleted file mode 100644 index a6cd8b2632..0000000000 --- a/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -H2O.inp 11 2e-10 -17.049937448546480 -CH3.inp 11 2e-10 -7.292329550653840 -CH3_svd.inp 11 2e-10 -7.292329550653842 -#EOF diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES.toml b/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES.toml new file mode 100644 index 0000000000..db3689cb18 --- /dev/null +++ b/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES.toml @@ -0,0 +1,4 @@ +"H2O.inp" = [{matcher="M011", tol=2e-10, ref=-17.049937448546480}] +"CH3.inp" = [{matcher="M011", tol=2e-10, ref=-7.292329550653840}] +"CH3_svd.inp" = [{matcher="M011", tol=2e-10, ref=-7.292329550653842}] +#EOF diff --git a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES deleted file mode 100644 index 19fbbd8ed2..0000000000 --- a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -RI_laplace_MP2_H2O.inp 11 1e-13 -17.005053920483377 -RI_laplace_MP2_CH3.inp 11 4e-13 -7.261764758834913 -RI_laplace_MP2_CH3_svd.inp 11 4e-13 -7.261764758835884 -#EOF diff --git a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES.toml b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES.toml new file mode 100644 index 0000000000..f7faf6517a --- /dev/null +++ b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES.toml @@ -0,0 +1,4 @@ +"RI_laplace_MP2_H2O.inp" = [{matcher="M011", tol=1e-13, ref=-17.005053920483377}] +"RI_laplace_MP2_CH3.inp" = [{matcher="M011", tol=4e-13, ref=-7.261764758834913}] +"RI_laplace_MP2_CH3_svd.inp" = [{matcher="M011", tol=4e-13, ref=-7.261764758835884}] +#EOF diff --git a/tests/QS/regtest-ri-mp2-opt/TEST_FILES b/tests/QS/regtest-ri-mp2-opt/TEST_FILES deleted file mode 100644 index 5fd3c2d52f..0000000000 --- a/tests/QS/regtest-ri-mp2-opt/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -opt_basis_O_ext_init.inp 57 9e-06 -0.097046226431369995 -opt_basis_O_auto_gen.inp 57 1e-04 -0.097002051066109998 -opt_basis_O_num_func.inp 57 4e-05 -0.097065881652240005 -#EOF diff --git a/tests/QS/regtest-ri-mp2-opt/TEST_FILES.toml b/tests/QS/regtest-ri-mp2-opt/TEST_FILES.toml new file mode 100644 index 0000000000..3c114e7746 --- /dev/null +++ b/tests/QS/regtest-ri-mp2-opt/TEST_FILES.toml @@ -0,0 +1,4 @@ +"opt_basis_O_ext_init.inp" = [{matcher="M057", tol=9e-06, ref=-0.097046226431369995}] +"opt_basis_O_auto_gen.inp" = [{matcher="M057", tol=1e-04, ref=-0.097002051066109998}] +"opt_basis_O_num_func.inp" = [{matcher="M057", tol=4e-05, ref=-0.097065881652240005}] +#EOF diff --git a/tests/QS/regtest-ri-mp2/TEST_FILES b/tests/QS/regtest-ri-mp2/TEST_FILES deleted file mode 100644 index 87ed5b13a6..0000000000 --- a/tests/QS/regtest-ri-mp2/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -RI_MP2_H2O.inp 11 2e-10 -17.182557669712715 -RI_MP2_H2O_MME.inp 11 1e-10 -17.054236987683787 -RI_MP2_H2O_NONORTHO_MME.inp 11 1e-10 -17.056851399429092 -RI_MP2_CH3.inp 11 7e-14 -7.284101370683143 -RI_MP2_CH3_single_group.inp 11 7e-14 -7.284101370683143 -RI_MP2_CH3_auto.inp 11 7e-14 -7.283986189880400 -RI_MP2_H2O_svd.inp 11 3e-10 -17.049485626823419 -#EOF diff --git a/tests/QS/regtest-ri-mp2/TEST_FILES.toml b/tests/QS/regtest-ri-mp2/TEST_FILES.toml new file mode 100644 index 0000000000..077c5db42c --- /dev/null +++ b/tests/QS/regtest-ri-mp2/TEST_FILES.toml @@ -0,0 +1,8 @@ +"RI_MP2_H2O.inp" = [{matcher="M011", tol=2e-10, ref=-17.182557669712715}] +"RI_MP2_H2O_MME.inp" = [{matcher="M011", tol=1e-10, ref=-17.054236987683787}] +"RI_MP2_H2O_NONORTHO_MME.inp" = [{matcher="M011", tol=1e-10, ref=-17.056851399429092}] +"RI_MP2_CH3.inp" = [{matcher="M011", tol=7e-14, ref=-7.284101370683143}] +"RI_MP2_CH3_single_group.inp" = [{matcher="M011", tol=7e-14, ref=-7.284101370683143}] +"RI_MP2_CH3_auto.inp" = [{matcher="M011", tol=7e-14, ref=-7.283986189880400}] +"RI_MP2_H2O_svd.inp" = [{matcher="M011", tol=3e-10, ref=-17.049485626823419}] +#EOF diff --git a/tests/QS/regtest-ri-rpa-exchange/TEST_FILES b/tests/QS/regtest-ri-rpa-exchange/TEST_FILES deleted file mode 100644 index 79d8900aee..0000000000 --- a/tests/QS/regtest-ri-rpa-exchange/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -RPA_AXK_H2O.inp 11 1e-09 -17.160620212320048 -RPA_AXK_H2O_svd.inp 11 1e-09 -17.160620212321199 -RPA_AXK_H2O_hfx.inp 11 2e-07 -17.122001748342520 -RPA_SOSEX_H2O.inp 11 1e-09 -17.132129178553146 -RPA_AXK_CH3.inp 11 6e-05 -7.177515835708672 -#EOF diff --git a/tests/QS/regtest-ri-rpa-exchange/TEST_FILES.toml b/tests/QS/regtest-ri-rpa-exchange/TEST_FILES.toml new file mode 100644 index 0000000000..dab771830c --- /dev/null +++ b/tests/QS/regtest-ri-rpa-exchange/TEST_FILES.toml @@ -0,0 +1,6 @@ +"RPA_AXK_H2O.inp" = [{matcher="M011", tol=1e-09, ref=-17.160620212320048}] +"RPA_AXK_H2O_svd.inp" = [{matcher="M011", tol=1e-09, ref=-17.160620212321199}] +"RPA_AXK_H2O_hfx.inp" = [{matcher="M011", tol=2e-07, ref=-17.122001748342520}] +"RPA_SOSEX_H2O.inp" = [{matcher="M011", tol=1e-09, ref=-17.132129178553146}] +"RPA_AXK_CH3.inp" = [{matcher="M011", tol=6e-05, ref=-7.177515835708672}] +#EOF diff --git a/tests/QS/regtest-ri-rpa-grad/TEST_FILES b/tests/QS/regtest-ri-rpa-grad/TEST_FILES deleted file mode 100644 index 503203cafd..0000000000 --- a/tests/QS/regtest-ri-rpa-grad/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -RI_RPA_grad_MP2_H2O.inp 11 8e-08 -16.994618476831036 -RI_RPA_grad_MP2_CH3.inp 11 8e-08 -7.515607384605213 -RI_RPA_grad_MP2_H2O_HF_PBE.inp 11 8e-08 -17.057843090414949 -RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp 11 8e-08 -17.066232490836303 -#EOF diff --git a/tests/QS/regtest-ri-rpa-grad/TEST_FILES.toml b/tests/QS/regtest-ri-rpa-grad/TEST_FILES.toml new file mode 100644 index 0000000000..878737dff9 --- /dev/null +++ b/tests/QS/regtest-ri-rpa-grad/TEST_FILES.toml @@ -0,0 +1,5 @@ +"RI_RPA_grad_MP2_H2O.inp" = [{matcher="M011", tol=8e-08, ref=-16.994618476831036}] +"RI_RPA_grad_MP2_CH3.inp" = [{matcher="M011", tol=8e-08, ref=-7.515607384605213}] +"RI_RPA_grad_MP2_H2O_HF_PBE.inp" = [{matcher="M011", tol=8e-08, ref=-17.057843090414949}] +"RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp" = [{matcher="M011", tol=8e-08, ref=-17.066232490836303}] +#EOF diff --git a/tests/QS/regtest-ri-rpa-rse/TEST_FILES b/tests/QS/regtest-ri-rpa-rse/TEST_FILES deleted file mode 100644 index 9cf1fac79e..0000000000 --- a/tests/QS/regtest-ri-rpa-rse/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -RI_RPA_RSE_H2_minus.inp 11 1e-09 -0.985759720085668 -Cubic_RPA_RSE_H2.inp 11 1e-09 -1.169521790614493 -#EOF diff --git a/tests/QS/regtest-ri-rpa-rse/TEST_FILES.toml b/tests/QS/regtest-ri-rpa-rse/TEST_FILES.toml new file mode 100644 index 0000000000..afe4b527f6 --- /dev/null +++ b/tests/QS/regtest-ri-rpa-rse/TEST_FILES.toml @@ -0,0 +1,3 @@ +"RI_RPA_RSE_H2_minus.inp" = [{matcher="M011", tol=1e-09, ref=-0.985759720085668}] +"Cubic_RPA_RSE_H2.inp" = [{matcher="M011", tol=1e-09, ref=-1.169521790614493}] +#EOF diff --git a/tests/QS/regtest-ri-rpa/TEST_FILES b/tests/QS/regtest-ri-rpa/TEST_FILES deleted file mode 100644 index 926295d1e8..0000000000 --- a/tests/QS/regtest-ri-rpa/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -RI_RPA_H2O.inp 11 1e-09 -17.145691221376179 -RI_RPA_H2O_overlap_metric.inp 11 1e-09 -17.145538849244058 -RI_RPA_CH3.inp 11 7e-12 -7.415612316027350 -RI_RPA_H2O_SYRK.inp 11 7e-09 -17.145691221376179 -RI_RPA_minimax_H_atom.inp 11 1e-08 -0.51012290148468298 -RI_RPA_H2O_minimax.inp 11 1e-08 -17.145691263471381 -RI_RPA_H2O_PBE0.inp 11 1e-08 -17.122863632433685 -RI_RPA_H2O_PBE0_ADMM1.inp 11 1e-08 -17.125217824055699 -RI_RPA_H2O_Obara_Saika.inp 11 1e-08 -17.160204463746162 -RI_RPA_H2O_svd.inp 11 1e-09 -17.145691221376168 -RI_RPA_H2O_overlap_metric_svd.inp 11 1e-09 -17.145530117968583 -#EOF diff --git a/tests/QS/regtest-ri-rpa/TEST_FILES.toml b/tests/QS/regtest-ri-rpa/TEST_FILES.toml new file mode 100644 index 0000000000..58e585cee3 --- /dev/null +++ b/tests/QS/regtest-ri-rpa/TEST_FILES.toml @@ -0,0 +1,12 @@ +"RI_RPA_H2O.inp" = [{matcher="M011", tol=1e-09, ref=-17.145691221376179}] +"RI_RPA_H2O_overlap_metric.inp" = [{matcher="M011", tol=1e-09, ref=-17.145538849244058}] +"RI_RPA_CH3.inp" = [{matcher="M011", tol=7e-12, ref=-7.415612316027350}] +"RI_RPA_H2O_SYRK.inp" = [{matcher="M011", tol=7e-09, ref=-17.145691221376179}] +"RI_RPA_minimax_H_atom.inp" = [{matcher="M011", tol=1e-08, ref=-0.51012290148468298}] +"RI_RPA_H2O_minimax.inp" = [{matcher="M011", tol=1e-08, ref=-17.145691263471381}] +"RI_RPA_H2O_PBE0.inp" = [{matcher="M011", tol=1e-08, ref=-17.122863632433685}] +"RI_RPA_H2O_PBE0_ADMM1.inp" = [{matcher="M011", tol=1e-08, ref=-17.125217824055699}] +"RI_RPA_H2O_Obara_Saika.inp" = [{matcher="M011", tol=1e-08, ref=-17.160204463746162}] +"RI_RPA_H2O_svd.inp" = [{matcher="M011", tol=1e-09, ref=-17.145691221376168}] +"RI_RPA_H2O_overlap_metric_svd.inp" = [{matcher="M011", tol=1e-09, ref=-17.145530117968583}] +#EOF diff --git a/tests/QS/regtest-rma-3D/TEST_FILES b/tests/QS/regtest-rma-3D/TEST_FILES deleted file mode 100644 index fe67a140a0..0000000000 --- a/tests/QS/regtest-rma-3D/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -H2O-32-dftb-ls-2_mult.inp 11 1e-12 -32.574187281046811 -H2O-32-dftb-ls-2.inp 11 1e-12 -32.574187281046811 -H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294752105 -H2-big-nimages.inp 11 2e-13 -27.808422055041138 -H2O_grad_gpw.inp 11 7e-08 -16.990049367524865 -H2O-6.inp 1 2e-14 -17.14603641519601 -#EOF diff --git a/tests/QS/regtest-rma-3D/TEST_FILES.toml b/tests/QS/regtest-rma-3D/TEST_FILES.toml new file mode 100644 index 0000000000..cd37d655f1 --- /dev/null +++ b/tests/QS/regtest-rma-3D/TEST_FILES.toml @@ -0,0 +1,7 @@ +"H2O-32-dftb-ls-2_mult.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}] +"H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}] +"H2O-OT-ASPC-1.inp" = [{matcher="M001", tol=4e-14, ref=-17.13993294752105}] +"H2-big-nimages.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041138}] +"H2O_grad_gpw.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049367524865}] +"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +#EOF diff --git a/tests/QS/regtest-rma/TEST_FILES b/tests/QS/regtest-rma/TEST_FILES deleted file mode 100644 index 4040d48cca..0000000000 --- a/tests/QS/regtest-rma/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -H2O-32-dftb-ls-2_mult.inp 11 1e-12 -32.574187281046811 -H2O-32-dftb-ls-2.inp 11 1e-12 -32.574187281046811 -H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294752105 -H2O-OT-ASPC-1_clusters.inp 1 4e-14 -17.13993294752105 -H2-big-nimages.inp 11 2e-13 -27.808422055041138 -H2-big-nimages_clusters.inp 11 2e-13 -27.808422055041142 -H2O_grad_gpw.inp 11 7e-08 -16.990049367524879 -H2O-6.inp 1 2e-14 -17.14603641519601 -#EOF diff --git a/tests/QS/regtest-rma/TEST_FILES.toml b/tests/QS/regtest-rma/TEST_FILES.toml new file mode 100644 index 0000000000..9eeb8e23bf --- /dev/null +++ b/tests/QS/regtest-rma/TEST_FILES.toml @@ -0,0 +1,9 @@ +"H2O-32-dftb-ls-2_mult.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}] +"H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}] +"H2O-OT-ASPC-1.inp" = [{matcher="M001", tol=4e-14, ref=-17.13993294752105}] +"H2O-OT-ASPC-1_clusters.inp" = [{matcher="M001", tol=4e-14, ref=-17.13993294752105}] +"H2-big-nimages.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041138}] +"H2-big-nimages_clusters.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041142}] +"H2O_grad_gpw.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049367524879}] +"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +#EOF diff --git a/tests/QS/regtest-rpa-cubic-scaling-2/TEST_FILES b/tests/QS/regtest-rpa-cubic-scaling-2/TEST_FILES deleted file mode 100644 index 17d0d6a4e6..0000000000 --- a/tests/QS/regtest-rpa-cubic-scaling-2/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -H2O_md.inp 11 5e-10 -17.139274110248543 -H2O_md_periodic.inp 11 5e-10 -17.152310315958466 -H2O_dh_admm.inp 11 1e-8 -17.396989762637503 -H2O_dh_meta.inp 11 1e-8 -17.170279640063168 -H2O_dh_stress.inp 31 1e-5 2.47150975818E+05 -CH3_md_admm.inp 11 5e-10 -7.358442899510273 -CH3_md_periodic.inp 11 5e-8 -6.826364548206040 -H2O_added_mos.inp 0 -#EOF diff --git a/tests/QS/regtest-rpa-cubic-scaling-2/TEST_FILES.toml b/tests/QS/regtest-rpa-cubic-scaling-2/TEST_FILES.toml new file mode 100644 index 0000000000..4541addba4 --- /dev/null +++ b/tests/QS/regtest-rpa-cubic-scaling-2/TEST_FILES.toml @@ -0,0 +1,9 @@ +"H2O_md.inp" = [{matcher="M011", tol=5e-10, ref=-17.139274110248543}] +"H2O_md_periodic.inp" = [{matcher="M011", tol=5e-10, ref=-17.152310315958466}] +"H2O_dh_admm.inp" = [{matcher="M011", tol=1e-8, ref=-17.396989762637503}] +"H2O_dh_meta.inp" = [{matcher="M011", tol=1e-8, ref=-17.170279640063168}] +"H2O_dh_stress.inp" = [{matcher="M031", tol=1e-5, ref=2.47150975818E+05}] +"CH3_md_admm.inp" = [{matcher="M011", tol=5e-10, ref=-7.358442899510273}] +"CH3_md_periodic.inp" = [{matcher="M011", tol=5e-8, ref=-6.826364548206040}] +"H2O_added_mos.inp" = [] +#EOF diff --git a/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES b/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES deleted file mode 100644 index ce2b939921..0000000000 --- a/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -Cubic_RPA_H2O_standard.inp 11 1e-08 -17.160104846593992 -Cubic_RPA_H2O_check_filtering.inp 11 1e-08 -17.160104846593992 -Cubic_RPA_2x_H2_check_filtering.inp 11 1e-08 -2.119159936957426 -Cubic_RPA_CH3.inp 11 3e-07 -7.414901056476346 -Cubic_RPA_H2O_standard_svd.inp 11 1e-08 -17.160104846594532 -RPA_kpoints_H2O.inp 11 1e-08 -17.383890092101481 -RPA_kpoints_H2O_batched.inp 11 1e-08 -17.383890113270212 -Cubic_RPA_H2O_admm.inp 11 1e-08 -17.147065793237985 -Cubic_RPA_CH3_ri-hfx.inp 11 1e-08 -7.414775787676669 -Cubic_RPA_H2O_ri-hfx.inp 11 1e-08 -17.159865017693086 -#EOF diff --git a/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES.toml b/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES.toml new file mode 100644 index 0000000000..3261e2adc8 --- /dev/null +++ b/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES.toml @@ -0,0 +1,11 @@ +"Cubic_RPA_H2O_standard.inp" = [{matcher="M011", tol=1e-08, ref=-17.160104846593992}] +"Cubic_RPA_H2O_check_filtering.inp" = [{matcher="M011", tol=1e-08, ref=-17.160104846593992}] +"Cubic_RPA_2x_H2_check_filtering.inp" = [{matcher="M011", tol=1e-08, ref=-2.119159936957426}] +"Cubic_RPA_CH3.inp" = [{matcher="M011", tol=3e-07, ref=-7.414901056476346}] +"Cubic_RPA_H2O_standard_svd.inp" = [{matcher="M011", tol=1e-08, ref=-17.160104846594532}] +"RPA_kpoints_H2O.inp" = [{matcher="M011", tol=1e-08, ref=-17.383890092101481}] +"RPA_kpoints_H2O_batched.inp" = [{matcher="M011", tol=1e-08, ref=-17.383890113270212}] +"Cubic_RPA_H2O_admm.inp" = [{matcher="M011", tol=1e-08, ref=-17.147065793237985}] +"Cubic_RPA_CH3_ri-hfx.inp" = [{matcher="M011", tol=1e-08, ref=-7.414775787676669}] +"Cubic_RPA_H2O_ri-hfx.inp" = [{matcher="M011", tol=1e-08, ref=-17.159865017693086}] +#EOF diff --git a/tests/QS/regtest-rpa-lr/TEST_FILES b/tests/QS/regtest-rpa-lr/TEST_FILES deleted file mode 100644 index 2eca0399d2..0000000000 --- a/tests/QS/regtest-rpa-lr/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -H2O-ri-rpa-lr.inp 11 1e-8 -16.847828959621648 -H2O-ri-rpa-lr-mme.inp 11 1e-5 -16.851159582018898 -H2O-rpa-axk-lr.inp 11 1e-8 -16.825928320373368 -H2O-rpa-cubic-lr.inp 11 1e-8 -16.867724875643752 -H2O-rpa-cubic-lr-mme.inp 11 1e-8 -16.857667483475399 -#EOF diff --git a/tests/QS/regtest-rpa-lr/TEST_FILES.toml b/tests/QS/regtest-rpa-lr/TEST_FILES.toml new file mode 100644 index 0000000000..940f631f94 --- /dev/null +++ b/tests/QS/regtest-rpa-lr/TEST_FILES.toml @@ -0,0 +1,6 @@ +"H2O-ri-rpa-lr.inp" = [{matcher="M011", tol=1e-8, ref=-16.847828959621648}] +"H2O-ri-rpa-lr-mme.inp" = [{matcher="M011", tol=1e-5, ref=-16.851159582018898}] +"H2O-rpa-axk-lr.inp" = [{matcher="M011", tol=1e-8, ref=-16.825928320373368}] +"H2O-rpa-cubic-lr.inp" = [{matcher="M011", tol=1e-8, ref=-16.867724875643752}] +"H2O-rpa-cubic-lr-mme.inp" = [{matcher="M011", tol=1e-8, ref=-16.857667483475399}] +#EOF diff --git a/tests/QS/regtest-rpa-sigma/TEST_FILES b/tests/QS/regtest-rpa-sigma/TEST_FILES deleted file mode 100644 index 27a125882e..0000000000 --- a/tests/QS/regtest-rpa-sigma/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -RPA_SIGMA_H2O_clenshaw.inp 11 1e-09 -17.192268141449258 -RPA_SIGMA_H2O_minimax.inp 11 1e-09 -17.189840389922761 -RPA_SIGMA_H_minimax.inp 11 1e-09 -0.515037791729464 -RPA_SIGMA_H_clenshaw.inp 11 1e-09 -0.515090906944438 -RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp 11 1e-09 -17.189840389922765 -#EOF - diff --git a/tests/QS/regtest-rpa-sigma/TEST_FILES.toml b/tests/QS/regtest-rpa-sigma/TEST_FILES.toml new file mode 100644 index 0000000000..16fc3501ed --- /dev/null +++ b/tests/QS/regtest-rpa-sigma/TEST_FILES.toml @@ -0,0 +1,7 @@ +"RPA_SIGMA_H2O_clenshaw.inp" = [{matcher="M011", tol=1e-09, ref=-17.192268141449258}] +"RPA_SIGMA_H2O_minimax.inp" = [{matcher="M011", tol=1e-09, ref=-17.189840389922761}] +"RPA_SIGMA_H_minimax.inp" = [{matcher="M011", tol=1e-09, ref=-0.515037791729464}] +"RPA_SIGMA_H_clenshaw.inp" = [{matcher="M011", tol=1e-09, ref=-0.515090906944438}] +"RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp" = [{matcher="M011", tol=1e-09, ref=-17.189840389922765}] +#EOF + diff --git a/tests/QS/regtest-rs-dhft/TEST_FILES b/tests/QS/regtest-rs-dhft/TEST_FILES deleted file mode 100644 index 5d95ea9233..0000000000 --- a/tests/QS/regtest-rs-dhft/TEST_FILES +++ /dev/null @@ -1,4 +0,0 @@ -CH3-rsLDAlrMP2.inp 11 1e-8 -7.337744306690559 -H2O-rsLDAlrMP2.inp 11 1e-8 -17.138844102419636 -H2O-B2P3LYP.inp 11 1e-8 -17.030982292980237 -#EOF diff --git a/tests/QS/regtest-rs-dhft/TEST_FILES.toml b/tests/QS/regtest-rs-dhft/TEST_FILES.toml new file mode 100644 index 0000000000..00e965a11c --- /dev/null +++ b/tests/QS/regtest-rs-dhft/TEST_FILES.toml @@ -0,0 +1,4 @@ +"CH3-rsLDAlrMP2.inp" = [{matcher="M011", tol=1e-8, ref=-7.337744306690559}] +"H2O-rsLDAlrMP2.inp" = [{matcher="M011", tol=1e-8, ref=-17.138844102419636}] +"H2O-B2P3LYP.inp" = [{matcher="M011", tol=1e-8, ref=-17.030982292980237}] +#EOF diff --git a/tests/QS/regtest-rtbse/TEST_FILES b/tests/QS/regtest-rtbse/TEST_FILES deleted file mode 100644 index 697c5020b1..0000000000 --- a/tests/QS/regtest-rtbse/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -h2_rt.inp 115 1e-3 0.14574977E-005 -h2_rt.inp 116 1e-5 0.00000000E+000 -h2_rt_cont.inp 117 1e-3 0.86385600E-006 -h2_delta.inp 115 1e-3 -0.21190408E-001 -h2_delta_cont.inp 117 1e-3 0.88156804E-002 -h2_ft.inp 118 1e-3 0.83649881E+001 diff --git a/tests/QS/regtest-rtbse/TEST_FILES.toml b/tests/QS/regtest-rtbse/TEST_FILES.toml new file mode 100644 index 0000000000..b0f106a98d --- /dev/null +++ b/tests/QS/regtest-rtbse/TEST_FILES.toml @@ -0,0 +1,6 @@ +"h2_rt.inp" = [{matcher="M115", tol=1e-3, ref=0.14574977E-005}, + {matcher="M116", tol=1e-5, ref=0.00000000E+000}] +"h2_rt_cont.inp" = [{matcher="M117", tol=1e-3, ref=0.86385600E-006}] +"h2_delta.inp" = [{matcher="M115", tol=1e-3, ref=-0.21190408E-001}] +"h2_delta_cont.inp" = [{matcher="M117", tol=1e-3, ref=0.88156804E-002}] +"h2_ft.inp" = [{matcher="M118", tol=1e-3, ref=0.83649881E+001}] diff --git a/tests/QS/regtest-rtp-1/TEST_FILES b/tests/QS/regtest-rtp-1/TEST_FILES deleted file mode 100644 index e27f3a5233..0000000000 --- a/tests/QS/regtest-rtp-1/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# test mulliken constraints -H2plus-rtp.inp 1 4e-10 -0.52809706560000003 -H2plus-rtp-1.inp 1 4e-10 -0.52809706560000003 -H2-rtp.inp 1 3e-13 -0.90223968349591 -H2-emd.inp 2 1.0E-14 -0.902240019418E+00 -H2plus-emd-1.inp 2 1.0E-14 -0.650541653984E+00 -H2plus-emd.inp 2 1.0E-14 -0.640455127882E+00 -#EOF diff --git a/tests/QS/regtest-rtp-1/TEST_FILES.toml b/tests/QS/regtest-rtp-1/TEST_FILES.toml new file mode 100644 index 0000000000..26475bd85a --- /dev/null +++ b/tests/QS/regtest-rtp-1/TEST_FILES.toml @@ -0,0 +1,13 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# test mulliken constraints +"H2plus-rtp.inp" = [{matcher="M001", tol=4e-10, ref=-0.52809706560000003}] +"H2plus-rtp-1.inp" = [{matcher="M001", tol=4e-10, ref=-0.52809706560000003}] +"H2-rtp.inp" = [{matcher="M001", tol=3e-13, ref=-0.90223968349591}] +"H2-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902240019418E+00}] +"H2plus-emd-1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.650541653984E+00}] +"H2plus-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.640455127882E+00}] +#EOF diff --git a/tests/QS/regtest-rtp-2/TEST_FILES b/tests/QS/regtest-rtp-2/TEST_FILES deleted file mode 100644 index 55301cee9f..0000000000 --- a/tests/QS/regtest-rtp-2/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -H2-emd_CN.inp 2 1.0E-14 -0.902239685594E+00 -H2-emd_EM.inp 2 1.0E-14 -0.902240019370E+00 -H2-emd_ETRS_PADE.inp 2 1.0E-14 -0.902240019418E+00 -H2-rtp_CN.inp 1 3e-13 -0.90223968344466 -H2-rtp_ETRS_PADE.inp 1 3e-13 -0.90223968349591 -H2-emd_restart.inp 2 1.0E-14 -0.902240019418E+00 -H2-emd_restart-1.inp 2 1.0E-14 -0.902241027707E+00 -H2-rtp_restart.inp 1 3e-13 -0.90223968349591 -H2-rtp_restart-1.inp 1 3e-13 -0.90223968361437 -H2-rtp-efield.inp 1 2e-10 -0.8312583089 -H2-rtp-efield-vg.inp 1 2e-10 -0.83550227784861 -H2-rtp-efield-vg-restart.inp 1 2e-10 -0.79589429986106 -H2-emd-efield.inp 2 4e-11 -0.8760125223 -H2-emd-efield-ramp.inp 2 5e-12 -0.8704554332 -H2-emd-efield-custom.inp 2 1e-10 -0.8805787785 -H2-rtp_ETRS_ARNOLDI.inp 1 3e-10 -0.8805676355 -H2-emd_ETRS_ARNOLDI.inp 1 1e-10 -17.08579286 -H2-emd_VG_ETRS_ARNOLDI.inp 1 1e-10 -17.08551342644315 -#EOF diff --git a/tests/QS/regtest-rtp-2/TEST_FILES.toml b/tests/QS/regtest-rtp-2/TEST_FILES.toml new file mode 100644 index 0000000000..f5eb113818 --- /dev/null +++ b/tests/QS/regtest-rtp-2/TEST_FILES.toml @@ -0,0 +1,19 @@ +"H2-emd_CN.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902239685594E+00}] +"H2-emd_EM.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902240019370E+00}] +"H2-emd_ETRS_PADE.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902240019418E+00}] +"H2-rtp_CN.inp" = [{matcher="M001", tol=3e-13, ref=-0.90223968344466}] +"H2-rtp_ETRS_PADE.inp" = [{matcher="M001", tol=3e-13, ref=-0.90223968349591}] +"H2-emd_restart.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902240019418E+00}] +"H2-emd_restart-1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902241027707E+00}] +"H2-rtp_restart.inp" = [{matcher="M001", tol=3e-13, ref=-0.90223968349591}] +"H2-rtp_restart-1.inp" = [{matcher="M001", tol=3e-13, ref=-0.90223968361437}] +"H2-rtp-efield.inp" = [{matcher="M001", tol=2e-10, ref=-0.8312583089}] +"H2-rtp-efield-vg.inp" = [{matcher="M001", tol=2e-10, ref=-0.83550227784861}] +"H2-rtp-efield-vg-restart.inp" = [{matcher="M001", tol=2e-10, ref=-0.79589429986106}] +"H2-emd-efield.inp" = [{matcher="M002", tol=4e-11, ref=-0.8760125223}] +"H2-emd-efield-ramp.inp" = [{matcher="M002", tol=5e-12, ref=-0.8704554332}] +"H2-emd-efield-custom.inp" = [{matcher="M002", tol=1e-10, ref=-0.8805787785}] +"H2-rtp_ETRS_ARNOLDI.inp" = [{matcher="M001", tol=3e-10, ref=-0.8805676355}] +"H2-emd_ETRS_ARNOLDI.inp" = [{matcher="M001", tol=1e-10, ref=-17.08579286}] +"H2-emd_VG_ETRS_ARNOLDI.inp" = [{matcher="M001", tol=1e-10, ref=-17.08551342644315}] +#EOF diff --git a/tests/QS/regtest-rtp-3/TEST_FILES b/tests/QS/regtest-rtp-3/TEST_FILES deleted file mode 100644 index b6b8aa69fb..0000000000 --- a/tests/QS/regtest-rtp-3/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -wfn_mix_0.inp 1 8e-14 -17.19408422718460 -wfn_mix_1.inp 1 3.0E-07 -16.047276791784139 -wfn_mix_2.inp 1 4e-14 -17.194084227184611 -wfn_mix_3.inp 1 8e-14 -17.19408422718460 -wfn_mix_4.inp 1 8e-14 -17.19408422718460 -wfn_mix_loc-0.inp 1 1.0E-14 -17.18852591875700 -wfn_mix_loc-1.inp 1 6e-13 -16.86459883779028 -wfn_mix_loc-2.inp 0 -wfn_mix_loc-3.inp 0 -wfn_mix_loc_mark-0.inp 1 1.0E-14 -17.18852591875700 -wfn_mix_loc_mark-1.inp 1 2e-13 -16.75084004876575 -H2O_excit_emd.inp 2 1.0E-14 -0.166780672968E+02 -H2O-delta-01.inp 1 2e-12 -16.81088193410585 -H2O-delta-02.inp 1 1e-13 -17.17819891050733 -H2O-delta-03.inp 1 1e-13 -16.81088185881686 -H2O-delta-04.inp 1 4e-14 -17.17819854564585 -H2O_added_mos_emd.inp 1 3e-14 -17.16616425877817 -#EOF diff --git a/tests/QS/regtest-rtp-3/TEST_FILES.toml b/tests/QS/regtest-rtp-3/TEST_FILES.toml new file mode 100644 index 0000000000..52dda46dd8 --- /dev/null +++ b/tests/QS/regtest-rtp-3/TEST_FILES.toml @@ -0,0 +1,18 @@ +"wfn_mix_0.inp" = [{matcher="M001", tol=8e-14, ref=-17.19408422718460}] +"wfn_mix_1.inp" = [{matcher="M001", tol=3.0E-07, ref=-16.047276791784139}] +"wfn_mix_2.inp" = [{matcher="M001", tol=4e-14, ref=-17.194084227184611}] +"wfn_mix_3.inp" = [{matcher="M001", tol=8e-14, ref=-17.19408422718460}] +"wfn_mix_4.inp" = [{matcher="M001", tol=8e-14, ref=-17.19408422718460}] +"wfn_mix_loc-0.inp" = [{matcher="M001", tol=1.0E-14, ref=-17.18852591875700}] +"wfn_mix_loc-1.inp" = [{matcher="M001", tol=6e-13, ref=-16.86459883779028}] +"wfn_mix_loc-2.inp" = [] +"wfn_mix_loc-3.inp" = [] +"wfn_mix_loc_mark-0.inp" = [{matcher="M001", tol=1.0E-14, ref=-17.18852591875700}] +"wfn_mix_loc_mark-1.inp" = [{matcher="M001", tol=2e-13, ref=-16.75084004876575}] +"H2O_excit_emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.166780672968E+02}] +"H2O-delta-01.inp" = [{matcher="M001", tol=2e-12, ref=-16.81088193410585}] +"H2O-delta-02.inp" = [{matcher="M001", tol=1e-13, ref=-17.17819891050733}] +"H2O-delta-03.inp" = [{matcher="M001", tol=1e-13, ref=-16.81088185881686}] +"H2O-delta-04.inp" = [{matcher="M001", tol=4e-14, ref=-17.17819854564585}] +"H2O_added_mos_emd.inp" = [{matcher="M001", tol=3e-14, ref=-17.16616425877817}] +#EOF diff --git a/tests/QS/regtest-rtp-4/TEST_FILES b/tests/QS/regtest-rtp-4/TEST_FILES.toml similarity index 51% rename from tests/QS/regtest-rtp-4/TEST_FILES rename to tests/QS/regtest-rtp-4/TEST_FILES.toml index eec53a6525..dc82dfda37 100644 --- a/tests/QS/regtest-rtp-4/TEST_FILES +++ b/tests/QS/regtest-rtp-4/TEST_FILES.toml @@ -5,8 +5,8 @@ # for details see cp2k/tools/do_regtest # # Delta pulse in the length representation, velocity gauge and magnetic delta pulse -H2O-delta-mag.inp 1 1e-13 -17.17816619814588 -H2O-delta-lenrep.inp 1 1e-13 -17.17816511743962 -H2O-vg.inp 1 1e-13 -17.17816522919518 -H2O-delta-velrepr.inp 1 1e-13 -17.17816551662581 +"H2O-delta-mag.inp" = [{matcher="M001", tol=1e-13, ref=-17.17816619814588}] +"H2O-delta-lenrep.inp" = [{matcher="M001", tol=1e-13, ref=-17.17816511743962}] +"H2O-vg.inp" = [{matcher="M001", tol=1e-13, ref=-17.17816522919518}] +"H2O-delta-velrepr.inp" = [{matcher="M001", tol=1e-13, ref=-17.17816551662581}] #EOF diff --git a/tests/QS/regtest-rtp-5/TEST_FILES b/tests/QS/regtest-rtp-5/TEST_FILES deleted file mode 100644 index af4af1a047..0000000000 --- a/tests/QS/regtest-rtp-5/TEST_FILES +++ /dev/null @@ -1,45 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -# Description: -# Delta pulse using density propagation method -# Note: For all of these tests setting DENSITY_PROPAGATION to .TRUE. should return the same results (if not decrease the treshold for RTP propagation or start to worry). -# -# 'simple molecule': Testing the different possibility to apply delta pulses -H2O-dens-pulse-1.inp 1 1e-9 -17.16754063268224 -H2O-dens-pulse-2.inp 1 1e-9 -17.17094395584866 -H2O-dens-pulse-3.inp 1 1e-9 -17.17097876693722 -H2O-dens-pulse-4.inp 1 1e-9 -17.17778821654724 -H2O-dens-pulse-5.inp 1 1e-9 -17.16699564870017 -# 'simple molecule': same test as previously, testing with UKS on -H2O-uks-dens-pulse-1.inp 1 1e-9 -17.16754063266203 -H2O-uks-dens-pulse-2.inp 1 1e-9 -17.17094396832539 -H2O-uks-dens-pulse-3.inp 1 1e-9 -17.17097877203030 -H2O-uks-dens-pulse-4.inp 1 1e-9 -17.17778822190720 -H2O-uks-dens-pulse-5.inp 1 1e-9 -17.16699568143762 -# 'simple molecule': same test as previously, charge +1 -H2O-charged-dens-pulse-1.inp 1 1e-9 -16.80277136764719 -H2O-charged-dens-pulse-2.inp 1 1e-9 -16.80344505896810 -H2O-charged-dens-pulse-3.inp 1 1e-9 -16.80402085317819 -H2O-charged-dens-pulse-4.inp 1 1e-9 -16.81031776489433 -H2O-charged-dens-pulse-5.inp 1 1e-9 -16.80215384578111 -# 'simple molecule': use wfn-mixing and MOM method to prepare a new initial state. Provide the same results as MO-based for strict treshold. -H2O-wfn-mix-dens-pulse-1.inp 1 5e-9 -16.80397942635466 -H2O-mom-dens-pulse-1.inp 1 1e-9 -16.77310344331094 -# Periodic system: try with molecule in PBC and smearing -H2O-periodic-dens-pulse-1.inp 1 1e-9 -17.17071488628162 -H2O-periodic-dens-pulse-2.inp 1 1e-9 -17.16724674275025 -si8-smearing-rtp-dens.inp 1 1e-9 -31.02203456127943 -si8-smearing-rtp-dens-pulse-1.inp 1 1e-9 -30.97735046167112 -# Restart using densitry propagation method from GS calculation. -# Note: A delta kick is required in the input but should not impact the calculation (delta kick + restart from wfn not implemented yet). -H2O-dens-restart.inp 1 1e-9 -17.17842704651846 -H2O-uks-dens-restart.inp 1 1e-9 -17.17842704651734 -H2O-charged-dens-restart.inp 1 1e-9 -16.81087707009416 -H2O-periodic-dens-restart.inp 1 1e-9 -17.17819965973394 -# Note: the total energy of si8-smearing-rtp-dens-restart.inp is different from si8-smearing-rtp-dens.inp because of the electronic entropy energy. Using restart, currently, the electronic entropy term is missing. -si8-smearing-rtp-dens-restart.inp 1 1e-9 -31.00986183346823 -#EOF diff --git a/tests/QS/regtest-rtp-5/TEST_FILES.toml b/tests/QS/regtest-rtp-5/TEST_FILES.toml new file mode 100644 index 0000000000..9c20b2a120 --- /dev/null +++ b/tests/QS/regtest-rtp-5/TEST_FILES.toml @@ -0,0 +1,45 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +# Description: +# Delta pulse using density propagation method +# Note: For all of these tests setting DENSITY_PROPAGATION to .TRUE. should return the same results (if not decrease the treshold for RTP propagation or start to worry). +# +# 'simple molecule': Testing the different possibility to apply delta pulses +"H2O-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-17.16754063268224}] +"H2O-dens-pulse-2.inp" = [{matcher="M001", tol=1e-9, ref=-17.17094395584866}] +"H2O-dens-pulse-3.inp" = [{matcher="M001", tol=1e-9, ref=-17.17097876693722}] +"H2O-dens-pulse-4.inp" = [{matcher="M001", tol=1e-9, ref=-17.17778821654724}] +"H2O-dens-pulse-5.inp" = [{matcher="M001", tol=1e-9, ref=-17.16699564870017}] +# 'simple molecule': same test as previously, testing with UKS on +"H2O-uks-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-17.16754063266203}] +"H2O-uks-dens-pulse-2.inp" = [{matcher="M001", tol=1e-9, ref=-17.17094396832539}] +"H2O-uks-dens-pulse-3.inp" = [{matcher="M001", tol=1e-9, ref=-17.17097877203030}] +"H2O-uks-dens-pulse-4.inp" = [{matcher="M001", tol=1e-9, ref=-17.17778822190720}] +"H2O-uks-dens-pulse-5.inp" = [{matcher="M001", tol=1e-9, ref=-17.16699568143762}] +# 'simple molecule': same test as previously, charge +1 +"H2O-charged-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-16.80277136764719}] +"H2O-charged-dens-pulse-2.inp" = [{matcher="M001", tol=1e-9, ref=-16.80344505896810}] +"H2O-charged-dens-pulse-3.inp" = [{matcher="M001", tol=1e-9, ref=-16.80402085317819}] +"H2O-charged-dens-pulse-4.inp" = [{matcher="M001", tol=1e-9, ref=-16.81031776489433}] +"H2O-charged-dens-pulse-5.inp" = [{matcher="M001", tol=1e-9, ref=-16.80215384578111}] +# 'simple molecule': use wfn-mixing and MOM method to prepare a new initial state. Provide the same results as MO-based for strict treshold. +"H2O-wfn-mix-dens-pulse-1.inp" = [{matcher="M001", tol=5e-9, ref=-16.80397942635466}] +"H2O-mom-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-16.77310344331094}] +# Periodic system: try with molecule in PBC and smearing +"H2O-periodic-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-17.17071488628162}] +"H2O-periodic-dens-pulse-2.inp" = [{matcher="M001", tol=1e-9, ref=-17.16724674275025}] +"si8-smearing-rtp-dens.inp" = [{matcher="M001", tol=1e-9, ref=-31.02203456127943}] +"si8-smearing-rtp-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-30.97735046167112}] +# Restart using densitry propagation method from GS calculation. +# Note: A delta kick is required in the input but should not impact the calculation (delta kick + restart from wfn not implemented yet). +"H2O-dens-restart.inp" = [{matcher="M001", tol=1e-9, ref=-17.17842704651846}] +"H2O-uks-dens-restart.inp" = [{matcher="M001", tol=1e-9, ref=-17.17842704651734}] +"H2O-charged-dens-restart.inp" = [{matcher="M001", tol=1e-9, ref=-16.81087707009416}] +"H2O-periodic-dens-restart.inp" = [{matcher="M001", tol=1e-9, ref=-17.17819965973394}] +# Note: the total energy of si8-smearing-rtp-dens-restart.inp is different from si8-smearing-rtp-dens.inp because of the electronic entropy energy. Using restart, currently, the electronic entropy term is missing. +"si8-smearing-rtp-dens-restart.inp" = [{matcher="M001", tol=1e-9, ref=-31.00986183346823}] +#EOF diff --git a/tests/QS/regtest-scalable-gw-restart-1/TEST_FILES b/tests/QS/regtest-scalable-gw-restart-1/TEST_FILES deleted file mode 100644 index 216b32fd26..0000000000 --- a/tests/QS/regtest-scalable-gw-restart-1/TEST_FILES +++ /dev/null @@ -1,2 +0,0 @@ -G0W0_periodic_H2.inp 106 1e-03 21.642 -#EOF diff --git a/tests/QS/regtest-scalable-gw-restart-1/TEST_FILES.toml b/tests/QS/regtest-scalable-gw-restart-1/TEST_FILES.toml new file mode 100644 index 0000000000..4a2816ba44 --- /dev/null +++ b/tests/QS/regtest-scalable-gw-restart-1/TEST_FILES.toml @@ -0,0 +1,2 @@ +"G0W0_periodic_H2.inp" = [{matcher="M106", tol=1e-03, ref=21.642}] +#EOF diff --git a/tests/QS/regtest-scalable-gw-restart-2/TEST_FILES b/tests/QS/regtest-scalable-gw-restart-2/TEST_FILES deleted file mode 100644 index 73dae597a4..0000000000 --- a/tests/QS/regtest-scalable-gw-restart-2/TEST_FILES +++ /dev/null @@ -1,2 +0,0 @@ -G0W0_periodic_H2.inp 106 1e-03 21.281 -#EOF diff --git a/tests/QS/regtest-scalable-gw-restart-2/TEST_FILES.toml b/tests/QS/regtest-scalable-gw-restart-2/TEST_FILES.toml new file mode 100644 index 0000000000..904a7cff84 --- /dev/null +++ b/tests/QS/regtest-scalable-gw-restart-2/TEST_FILES.toml @@ -0,0 +1,2 @@ +"G0W0_periodic_H2.inp" = [{matcher="M106", tol=1e-03, ref=21.281}] +#EOF diff --git a/tests/QS/regtest-scalable-gw-restart-3/TEST_FILES b/tests/QS/regtest-scalable-gw-restart-3/TEST_FILES deleted file mode 100644 index a57d63645d..0000000000 --- a/tests/QS/regtest-scalable-gw-restart-3/TEST_FILES +++ /dev/null @@ -1,2 +0,0 @@ -G0W0_periodic_H2.inp 106 1e-03 21.500 -#EOF diff --git a/tests/QS/regtest-scalable-gw-restart-3/TEST_FILES.toml b/tests/QS/regtest-scalable-gw-restart-3/TEST_FILES.toml new file mode 100644 index 0000000000..22b7d59d7b --- /dev/null +++ b/tests/QS/regtest-scalable-gw-restart-3/TEST_FILES.toml @@ -0,0 +1,2 @@ +"G0W0_periodic_H2.inp" = [{matcher="M106", tol=1e-03, ref=21.500}] +#EOF diff --git a/tests/QS/regtest-scalable-gw/TEST_FILES b/tests/QS/regtest-scalable-gw/TEST_FILES deleted file mode 100644 index 21f658bb47..0000000000 --- a/tests/QS/regtest-scalable-gw/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -01_G0W0_periodic_H2O.inp 106 1e-03 9.861 -02_G0W0_IH_SOC_LDOS.inp 106 1e-03 17.826 -02_G0W0_IH_SOC_LDOS.inp 107 1e-03 11.344 -03_G0W0_bandstructure_IH_chain.inp 106 5e-04 21.962 -03_G0W0_bandstructure_IH_chain.inp 108 5e-04 21.678 -04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 106 1e-03 5.174 -05_G0W0_SOC_TeH_chain_open_shell.inp 106 5e-04 5.178 -05_G0W0_SOC_TeH_chain_open_shell.inp 107 5e-04 0.306 -05_G0W0_SOC_TeH_chain_open_shell.inp 108 5e-04 5.134 -06_G0W0_periodic_H2O_Hedin_shift.inp 106 1e-03 10.417 -07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 108 5e-04 10.315 -08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp 108 5e-04 10.780 -#EOF diff --git a/tests/QS/regtest-scalable-gw/TEST_FILES.toml b/tests/QS/regtest-scalable-gw/TEST_FILES.toml new file mode 100644 index 0000000000..2580008f9b --- /dev/null +++ b/tests/QS/regtest-scalable-gw/TEST_FILES.toml @@ -0,0 +1,20 @@ +"01_G0W0_periodic_H2O.inp" = [{matcher="M106", tol=1e-03, ref=9.861}] + +"02_G0W0_IH_SOC_LDOS.inp" = [{matcher="M106", tol=1e-03, ref=17.826}, + {matcher="M107", tol=1e-03, ref=11.344}] + +"03_G0W0_bandstructure_IH_chain.inp" = [{matcher="M106", tol=5e-04, ref=21.962}, + {matcher="M108", tol=5e-04, ref=21.678}] + +"04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp" = [{matcher="M106", tol=1e-03, ref=5.174}] + +"05_G0W0_SOC_TeH_chain_open_shell.inp" = [{matcher="M106", tol=5e-04, ref=5.178}, + {matcher="M107", tol=5e-04, ref=0.306}, + {matcher="M108", tol=5e-04, ref=5.134}] + +"06_G0W0_periodic_H2O_Hedin_shift.inp" = [{matcher="M106", tol=1e-03, ref=10.417}] + +"07_G0W0_periodic_H2Te_kp_sampling_SCF.inp" = [{matcher="M108", tol=5e-04, ref=10.315}] + +"08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp" = [{matcher="M108", tol=5e-04, ref=10.780}] +#EOF diff --git a/tests/QS/regtest-sccs-1/TEST_FILES b/tests/QS/regtest-sccs-1/TEST_FILES deleted file mode 100644 index f5bbe8465e..0000000000 --- a/tests/QS/regtest-sccs-1/TEST_FILES +++ /dev/null @@ -1,6 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -H2O_sccs_td_fft.inp 1 1.0E-12 -17.22606913408235 -H2O_sccs_td_cd5_fg.inp 1 1.0E-12 -17.23638536606654 -#EOF diff --git a/tests/QS/regtest-sccs-1/TEST_FILES.toml b/tests/QS/regtest-sccs-1/TEST_FILES.toml new file mode 100644 index 0000000000..5f6460ebe6 --- /dev/null +++ b/tests/QS/regtest-sccs-1/TEST_FILES.toml @@ -0,0 +1,6 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +"H2O_sccs_td_fft.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.22606913408235}] +"H2O_sccs_td_cd5_fg.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.23638536606654}] +#EOF diff --git a/tests/QS/regtest-sccs-2/TEST_FILES b/tests/QS/regtest-sccs-2/TEST_FILES.toml similarity index 58% rename from tests/QS/regtest-sccs-2/TEST_FILES rename to tests/QS/regtest-sccs-2/TEST_FILES.toml index ed88276638..700dfb14f1 100644 --- a/tests/QS/regtest-sccs-2/TEST_FILES +++ b/tests/QS/regtest-sccs-2/TEST_FILES.toml @@ -1,5 +1,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # Tests inputs for the SCCS models -H2O_sccs_otdiis_cd5.inp 1 1.0E-12 -17.22654049702960 +"H2O_sccs_otdiis_cd5.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.22654049702960}] #EOF diff --git a/tests/QS/regtest-sccs-3/TEST_FILES b/tests/QS/regtest-sccs-3/TEST_FILES deleted file mode 100644 index 17f8e95790..0000000000 --- a/tests/QS/regtest-sccs-3/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O_sccs_td_cd5.inp 1 1.0E-12 -17.22665380048718 -H2O_sccs_td_cd5_geo_opt.inp 1 1.0E-12 -17.22667239110424 -#EOF diff --git a/tests/QS/regtest-sccs-3/TEST_FILES.toml b/tests/QS/regtest-sccs-3/TEST_FILES.toml new file mode 100644 index 0000000000..8625b55bf9 --- /dev/null +++ b/tests/QS/regtest-sccs-3/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O_sccs_td_cd5.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.22665380048718}] +"H2O_sccs_td_cd5_geo_opt.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.22667239110424}] +#EOF diff --git a/tests/QS/regtest-slab/TEST_FILES b/tests/QS/regtest-slab/TEST_FILES deleted file mode 100644 index c7e55d4bce..0000000000 --- a/tests/QS/regtest-slab/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -hbn3_1h2o_ff.inp 17 1e-04 7.74580826 -hbn3_1h2o_ff_pyz.inp 17 1e-04 29.69556150 -hbn3_1h2o_dipcor_ff.inp 17 1e-04 13.98211673 -hbn3_1h2o_dipcor_ff_pyz.inp 17 1e-04 31.14758046 -hbn3_1h2o_ff_pyz_2dps.inp 17 1e-04 30.9500356 -#EOF diff --git a/tests/QS/regtest-slab/TEST_FILES.toml b/tests/QS/regtest-slab/TEST_FILES.toml new file mode 100644 index 0000000000..61f71ba6a9 --- /dev/null +++ b/tests/QS/regtest-slab/TEST_FILES.toml @@ -0,0 +1,11 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"hbn3_1h2o_ff.inp" = [{matcher="M017", tol=1e-04, ref=7.74580826}] +"hbn3_1h2o_ff_pyz.inp" = [{matcher="M017", tol=1e-04, ref=29.69556150}] +"hbn3_1h2o_dipcor_ff.inp" = [{matcher="M017", tol=1e-04, ref=13.98211673}] +"hbn3_1h2o_dipcor_ff_pyz.inp" = [{matcher="M017", tol=1e-04, ref=31.14758046}] +"hbn3_1h2o_ff_pyz_2dps.inp" = [{matcher="M017", tol=1e-04, ref=30.9500356}] +#EOF diff --git a/tests/QS/regtest-smeagol-1/TEST_FILES b/tests/QS/regtest-smeagol-1/TEST_FILES.toml similarity index 65% rename from tests/QS/regtest-smeagol-1/TEST_FILES rename to tests/QS/regtest-smeagol-1/TEST_FILES.toml index b2b585556c..56cfb98c55 100644 --- a/tests/QS/regtest-smeagol-1/TEST_FILES +++ b/tests/QS/regtest-smeagol-1/TEST_FILES.toml @@ -1,4 +1,4 @@ # Regression tests for CP2K/SMEAGOL interface. These tests do not require libsmeagol library # Check the correctness of DBCSR -> SMEAGOL matrix conversion routines -au-2x2x3-bulk.inp 120 2e-06 351.999999 +"au-2x2x3-bulk.inp" = [{matcher="M120", tol=2e-06, ref=351.999999}] #EOF diff --git a/tests/QS/regtest-smeagol-2/TEST_FILES b/tests/QS/regtest-smeagol-2/TEST_FILES.toml similarity index 69% rename from tests/QS/regtest-smeagol-2/TEST_FILES rename to tests/QS/regtest-smeagol-2/TEST_FILES.toml index a3ca28f034..2e6857668c 100644 --- a/tests/QS/regtest-smeagol-2/TEST_FILES +++ b/tests/QS/regtest-smeagol-2/TEST_FILES.toml @@ -1,5 +1,5 @@ # Regression tests for CP2K/SMEAGOL interface. These tests require libsmeagol library -au-1x1x4-bulk.inp 120 3e-06 396.000000 +"au-1x1x4-bulk.inp" = [{matcher="M120", tol=3e-06, ref=396.000000}] # Disable very slow test # au-h2-au-1x1x1-1V-forces.inp 72 5e-02 0.121820 #EOF diff --git a/tests/QS/regtest-sos-mp2-grad/TEST_FILES b/tests/QS/regtest-sos-mp2-grad/TEST_FILES deleted file mode 100644 index c6efb32339..0000000000 --- a/tests/QS/regtest-sos-mp2-grad/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -RI_laplace_MP2_H2O.inp 11 2e-08 -17.129594452143760 -RI_laplace_MP2_H2O_degen.inp 11 2e-08 -17.129593744733899 -RI_laplace_MP2_CH3.inp 11 8e-06 -7.093742365987911 -RI_laplace_MP2_H2O_id.inp 11 2e-08 -17.128207653495895 -#EOF diff --git a/tests/QS/regtest-sos-mp2-grad/TEST_FILES.toml b/tests/QS/regtest-sos-mp2-grad/TEST_FILES.toml new file mode 100644 index 0000000000..4048092a6c --- /dev/null +++ b/tests/QS/regtest-sos-mp2-grad/TEST_FILES.toml @@ -0,0 +1,5 @@ +"RI_laplace_MP2_H2O.inp" = [{matcher="M011", tol=2e-08, ref=-17.129594452143760}] +"RI_laplace_MP2_H2O_degen.inp" = [{matcher="M011", tol=2e-08, ref=-17.129593744733899}] +"RI_laplace_MP2_CH3.inp" = [{matcher="M011", tol=8e-06, ref=-7.093742365987911}] +"RI_laplace_MP2_H2O_id.inp" = [{matcher="M011", tol=2e-08, ref=-17.128207653495895}] +#EOF diff --git a/tests/QS/regtest-sos-mp2-lr/TEST_FILES b/tests/QS/regtest-sos-mp2-lr/TEST_FILES deleted file mode 100644 index fd51513827..0000000000 --- a/tests/QS/regtest-sos-mp2-lr/TEST_FILES +++ /dev/null @@ -1,3 +0,0 @@ -H2O-sos-mp2-cubic-lr.inp 11 1e-8 -16.861102426455496 -H2O-sos-mp2-lr.inp 11 1e-8 -16.861066997408049 -#EOF diff --git a/tests/QS/regtest-sos-mp2-lr/TEST_FILES.toml b/tests/QS/regtest-sos-mp2-lr/TEST_FILES.toml new file mode 100644 index 0000000000..1740aacbf9 --- /dev/null +++ b/tests/QS/regtest-sos-mp2-lr/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2O-sos-mp2-cubic-lr.inp" = [{matcher="M011", tol=1e-8, ref=-16.861102426455496}] +"H2O-sos-mp2-lr.inp" = [{matcher="M011", tol=1e-8, ref=-16.861066997408049}] +#EOF diff --git a/tests/QS/regtest-sparsity/TEST_FILES b/tests/QS/regtest-sparsity/TEST_FILES deleted file mode 100644 index a24f01984d..0000000000 --- a/tests/QS/regtest-sparsity/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -# changing sparsities (for various methods) -Ar-ref-1.inp 1 2e-13 -41.93881704587663 -Ar-ref-2.inp 1 1e-13 -42.092631094615179 -Ar-ref-3.inp 1 2e-13 -42.114889904700163 -Ar-ref-4.inp 1 2e-13 -42.28547136845750 -Ar-ref-5.inp 1 2e-13 -42.114889904700171 -Ar-ref-6.inp 1 2e-13 -42.285471368457529 -Ar-ref-7.inp 1 2e-13 -42.285471368457529 -#EOF diff --git a/tests/QS/regtest-sparsity/TEST_FILES.toml b/tests/QS/regtest-sparsity/TEST_FILES.toml new file mode 100644 index 0000000000..82cfb23af0 --- /dev/null +++ b/tests/QS/regtest-sparsity/TEST_FILES.toml @@ -0,0 +1,9 @@ +# changing sparsities (for various methods) +"Ar-ref-1.inp" = [{matcher="M001", tol=2e-13, ref=-41.93881704587663}] +"Ar-ref-2.inp" = [{matcher="M001", tol=1e-13, ref=-42.092631094615179}] +"Ar-ref-3.inp" = [{matcher="M001", tol=2e-13, ref=-42.114889904700163}] +"Ar-ref-4.inp" = [{matcher="M001", tol=2e-13, ref=-42.28547136845750}] +"Ar-ref-5.inp" = [{matcher="M001", tol=2e-13, ref=-42.114889904700171}] +"Ar-ref-6.inp" = [{matcher="M001", tol=2e-13, ref=-42.285471368457529}] +"Ar-ref-7.inp" = [{matcher="M001", tol=2e-13, ref=-42.285471368457529}] +#EOF diff --git a/tests/QS/regtest-spgr/TEST_FILES b/tests/QS/regtest-spgr/TEST_FILES.toml similarity index 68% rename from tests/QS/regtest-spgr/TEST_FILES rename to tests/QS/regtest-spgr/TEST_FILES.toml index 45996b2125..4217f5d036 100644 --- a/tests/QS/regtest-spgr/TEST_FILES +++ b/tests/QS/regtest-spgr/TEST_FILES.toml @@ -3,6 +3,6 @@ # e.g. 0 means do not compare anything, running is enough # 93 compares with the space group number provied in the SPGR section of the output file # for details see cp2k/tools/do_regtest -copper.inp 93 0 225 -quartz.inp 93 0 154 +"copper.inp" = [{matcher="M093", tol=0, ref=225}] +"quartz.inp" = [{matcher="M093", tol=0, ref=154}] #EOF diff --git a/tests/QS/regtest-spin-spin-1/TEST_FILES b/tests/QS/regtest-spin-spin-1/TEST_FILES deleted file mode 100644 index 7a13797c14..0000000000 --- a/tests/QS/regtest-spin-spin-1/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -ch4-gapw-issc-1.inp 0 -ch4-gapw-issc-2.inp 36 1e-05 1.1241313419141019 -no-gapw-issc-1.inp 36 9e-05 241.12852863820481 -nh3-issc-op-1.inp 34 1.0E-14 0.1840828423510557E+02 -ch4-gapw-issc-pso-1.inp 38 5e-05 0.386542E+01 -he-polar-1.inp 38 1.0E-14 0.136258E+02 -#EOF diff --git a/tests/QS/regtest-spin-spin-1/TEST_FILES.toml b/tests/QS/regtest-spin-spin-1/TEST_FILES.toml new file mode 100644 index 0000000000..5fdc0ff704 --- /dev/null +++ b/tests/QS/regtest-spin-spin-1/TEST_FILES.toml @@ -0,0 +1,12 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"ch4-gapw-issc-1.inp" = [] +"ch4-gapw-issc-2.inp" = [{matcher="M036", tol=1e-05, ref=1.1241313419141019}] +"no-gapw-issc-1.inp" = [{matcher="M036", tol=9e-05, ref=241.12852863820481}] +"nh3-issc-op-1.inp" = [{matcher="M034", tol=1.0E-14, ref=0.1840828423510557E+02}] +"ch4-gapw-issc-pso-1.inp" = [{matcher="M038", tol=5e-05, ref=0.386542E+01}] +"he-polar-1.inp" = [{matcher="M038", tol=1.0E-14, ref=0.136258E+02}] +#EOF diff --git a/tests/QS/regtest-stda-force-2/TEST_FILES b/tests/QS/regtest-stda-force-2/TEST_FILES deleted file mode 100644 index f569f6f739..0000000000 --- a/tests/QS/regtest-stda-force-2/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2o_f09.inp 1 1.0E-11 -17.04837819337335 -h2o_f10.inp 1 5.0E-11 -16.66860074430131 -h2o_f10b.inp 1 1.0E-11 -17.00363264930931 -h2o_f10c.inp 1 1.0E-11 -17.11290579606160 -h2o_f11.inp 1 5.0E-08 -17.23630837940500 -#EOF diff --git a/tests/QS/regtest-stda-force-2/TEST_FILES.toml b/tests/QS/regtest-stda-force-2/TEST_FILES.toml new file mode 100644 index 0000000000..be74236fa4 --- /dev/null +++ b/tests/QS/regtest-stda-force-2/TEST_FILES.toml @@ -0,0 +1,12 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2o_f09.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.04837819337335}] +"h2o_f10.inp" = [{matcher="M001", tol=5.0E-11, ref=-16.66860074430131}] +"h2o_f10b.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.00363264930931}] +"h2o_f10c.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.11290579606160}] +"h2o_f11.inp" = [{matcher="M001", tol=5.0E-08, ref=-17.23630837940500}] +#EOF diff --git a/tests/QS/regtest-stda-force-3/TEST_FILES b/tests/QS/regtest-stda-force-3/TEST_FILES deleted file mode 100644 index e799acc232..0000000000 --- a/tests/QS/regtest-stda-force-3/TEST_FILES +++ /dev/null @@ -1,14 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2o_f18.inp 1 1.0E-12 -16.66860019590990 -h2o_f19.inp 1 1.0E-12 -16.67209150973599 -h2o_f20.inp 1 1.0E-12 -16.67215317932532 -h2o_f21.inp 1 1.0E-12 -17.01262005246088 -h2o_f22.inp 1 1.0E-12 -17.13162782010438 -h2o_f23.inp 1 1.0E-12 -17.19069234978471 -h2o_f24.inp 1 1.0E-12 -17.19751728813308 -#EOF diff --git a/tests/QS/regtest-stda-force-3/TEST_FILES.toml b/tests/QS/regtest-stda-force-3/TEST_FILES.toml new file mode 100644 index 0000000000..f3730be546 --- /dev/null +++ b/tests/QS/regtest-stda-force-3/TEST_FILES.toml @@ -0,0 +1,14 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2o_f18.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.66860019590990}] +"h2o_f19.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.67209150973599}] +"h2o_f20.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.67215317932532}] +"h2o_f21.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.01262005246088}] +"h2o_f22.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.13162782010438}] +"h2o_f23.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.19069234978471}] +"h2o_f24.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.19751728813308}] +#EOF diff --git a/tests/QS/regtest-stda-force-4/TEST_FILES b/tests/QS/regtest-stda-force-4/TEST_FILES.toml similarity index 76% rename from tests/QS/regtest-stda-force-4/TEST_FILES rename to tests/QS/regtest-stda-force-4/TEST_FILES.toml index 219509ee8b..858c539441 100644 --- a/tests/QS/regtest-stda-force-4/TEST_FILES +++ b/tests/QS/regtest-stda-force-4/TEST_FILES.toml @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -h2o_v01.inp 8 1.0E-07 402.001443 +"h2o_v01.inp" = [{matcher="M008", tol=1.0E-07, ref=402.001443}] #EOF diff --git a/tests/QS/regtest-stda-force/TEST_FILES b/tests/QS/regtest-stda-force/TEST_FILES deleted file mode 100644 index 6fd76fab59..0000000000 --- a/tests/QS/regtest-stda-force/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2o_f01.inp 1 1.0E-12 -17.04837834996800 -h2o_f02.inp 1 1.0E-12 -17.10271326121474 -h2o_f03.inp 1 1.0E-12 -17.00411157941168 -h2o_f04.inp 1 1.0E-12 -17.04707451944178 -h2o_f05.inp 1 1.0E-12 -17.24250915796103 -h2o_f06.inp 1 1.0E-12 -17.24250915829655 -h2o_f07.inp 1 1.0E-12 -17.23463663670936 -h2o_f08a.inp 1 1.0E-12 -17.23033099140069 -h2o_f08b.inp 1 1.0E-12 -17.23207213802078 -CH2O_stda-xtb-s_virtual_shift.inp 37 1.0E-06 0.779158E-01 -water_xTB_virtual_shift.inp 37 1.0E-06 0.236164E+00 -#EOF diff --git a/tests/QS/regtest-stda-force/TEST_FILES.toml b/tests/QS/regtest-stda-force/TEST_FILES.toml new file mode 100644 index 0000000000..6ef68b6074 --- /dev/null +++ b/tests/QS/regtest-stda-force/TEST_FILES.toml @@ -0,0 +1,18 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2o_f01.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.04837834996800}] +"h2o_f02.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.10271326121474}] +"h2o_f03.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.00411157941168}] +"h2o_f04.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.04707451944178}] +"h2o_f05.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.24250915796103}] +"h2o_f06.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.24250915829655}] +"h2o_f07.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.23463663670936}] +"h2o_f08a.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.23033099140069}] +"h2o_f08b.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.23207213802078}] +"CH2O_stda-xtb-s_virtual_shift.inp" = [{matcher="M037", tol=1.0E-06, ref=0.779158E-01}] +"water_xTB_virtual_shift.inp" = [{matcher="M037", tol=1.0E-06, ref=0.236164E+00}] +#EOF diff --git a/tests/QS/regtest-stda/TEST_FILES b/tests/QS/regtest-stda/TEST_FILES deleted file mode 100644 index 8f18890841..0000000000 --- a/tests/QS/regtest-stda/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -CH2O_none.inp 72 3.0E-06 2.45397540E-03 -CH2O_s1.inp 72 1.0E-06 0.00464871 -#EOF diff --git a/tests/QS/regtest-stda/TEST_FILES.toml b/tests/QS/regtest-stda/TEST_FILES.toml new file mode 100644 index 0000000000..dff1239e7a --- /dev/null +++ b/tests/QS/regtest-stda/TEST_FILES.toml @@ -0,0 +1,8 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"CH2O_none.inp" = [{matcher="M072", tol=3.0E-06, ref=2.45397540E-03}] +"CH2O_s1.inp" = [{matcher="M072", tol=1.0E-06, ref=0.00464871}] +#EOF diff --git a/tests/QS/regtest-sto/TEST_FILES b/tests/QS/regtest-sto/TEST_FILES.toml similarity index 77% rename from tests/QS/regtest-sto/TEST_FILES rename to tests/QS/regtest-sto/TEST_FILES.toml index 376dbe361d..555bf29e53 100644 --- a/tests/QS/regtest-sto/TEST_FILES +++ b/tests/QS/regtest-sto/TEST_FILES.toml @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # tests GAPW STO -H2O_t1.inp 1 8e-13 -75.659689099442119 +"H2O_t1.inp" = [{matcher="M001", tol=8e-13, ref=-75.659689099442119}] #EOF diff --git a/tests/QS/regtest-stress/TEST_FILES b/tests/QS/regtest-stress/TEST_FILES deleted file mode 100644 index a2263b1db4..0000000000 --- a/tests/QS/regtest-stress/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -LiH-stress-lda-rks.inp 31 1.0E-09 1.43216316844E+02 -LiH-stress-lda-uks.inp 31 1.0E-09 -5.41331233597E+02 -LiH-stress-pbe-rks.inp 31 1.0E-09 3.10592428841E+03 -LiH-stress-pbe-uks.inp 31 1.0E-09 1.15090744258E+03 -SiC-stress-pbe-nlcc.inp 31 1.0E-09 -1.84632367133E+05 -SiC-stress-tpss.inp 31 1.0E-09 1.33145056114E+04 -SiC-stress-br89.inp 31 1.0E-09 -5.12223409624E+04 -LiH-stress-pbe-uks-vdW.inp 31 1.0E-09 -2.66548358795E+03 -#EOF diff --git a/tests/QS/regtest-stress/TEST_FILES.toml b/tests/QS/regtest-stress/TEST_FILES.toml new file mode 100644 index 0000000000..e1fcddd54d --- /dev/null +++ b/tests/QS/regtest-stress/TEST_FILES.toml @@ -0,0 +1,9 @@ +"LiH-stress-lda-rks.inp" = [{matcher="M031", tol=1.0E-09, ref=1.43216316844E+02}] +"LiH-stress-lda-uks.inp" = [{matcher="M031", tol=1.0E-09, ref=-5.41331233597E+02}] +"LiH-stress-pbe-rks.inp" = [{matcher="M031", tol=1.0E-09, ref=3.10592428841E+03}] +"LiH-stress-pbe-uks.inp" = [{matcher="M031", tol=1.0E-09, ref=1.15090744258E+03}] +"SiC-stress-pbe-nlcc.inp" = [{matcher="M031", tol=1.0E-09, ref=-1.84632367133E+05}] +"SiC-stress-tpss.inp" = [{matcher="M031", tol=1.0E-09, ref=1.33145056114E+04}] +"SiC-stress-br89.inp" = [{matcher="M031", tol=1.0E-09, ref=-5.12223409624E+04}] +"LiH-stress-pbe-uks-vdW.inp" = [{matcher="M031", tol=1.0E-09, ref=-2.66548358795E+03}] +#EOF diff --git a/tests/QS/regtest-sym-1/TEST_FILES b/tests/QS/regtest-sym-1/TEST_FILES deleted file mode 100644 index 3b54164e52..0000000000 --- a/tests/QS/regtest-sym-1/TEST_FILES +++ /dev/null @@ -1,66 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# tests symmetry calls -c_10_aB.inp 0 -c_10_Al3Ni2.inp 0 -c_10_aSm.inp 0 -c_10_BaPtSb.inp 0 -c_10_bB.inp 0 -c_10_Bi2Te3.inp 0 -c_10_bO2.inp 0 -c_10_CaC6.inp 0 -c_10_caswellsiverite.inp 0 -c_10_Fe7W6.inp 0 -c_10_H3Ho.inp 0 -c_10_hgraphite.inp 0 -c_10_LiNbO3.inp 0 -c_10_Mo2B5.inp 0 -c_10_omega.inp 0 -c_10_WC.inp 0 -c_12_Al2CdS4.inp 0 -c_12_BPO4.inp 0 -c_13_MoNi4.inp 0 -c_13_PdS.inp 0 -c_13_Te4Ti5.inp 0 -c_14_cristaobalite.inp 0 -c_14_keatite.inp 0 -c_14_ST12.inp 0 -c_15_BaS3.inp 0 -c_15_chalcopyrite.inp 0 -c_15_PZT.inp 0 -c_15_stannite.inp 0 -c_17_Al2Cu.inp 0 -c_17_Al3Ti.inp 0 -c_17_Al3Zr.inp 0 -c_17_Al4Ba.inp 0 -c_17_anatase.inp 0 -c_17_aPa.inp 0 -c_17_AsCuSiZr.inp 0 -c_17_AuCu.inp 0 -c_17_B50.inp 0 -c_17_bBeO.inp 0 -c_17_BCT5Si.inp 0 -c_17_bNp.inp 0 -c_17_bSn.inp 0 -c_17_bU.inp 0 -c_17_Cu2Sb.inp 0 -c_17_CuTi3.inp 0 -c_17_Ga2Hf.inp 0 -c_17_gCuTi.inp 0 -c_17_HoCoGa5.inp 0 -c_17_In2S3.inp 0 -c_17_In.inp 0 -c_17_Ir3Si.inp 0 -c_17_Mn12Th.inp 0 -c_17_Mn3O4.inp 0 -c_17_MoB.inp 0 -c_17_MoSi2.inp 0 -c_17_N2.inp 0 -c_17_NbNi8.inp 0 -c_17_NbP.inp 0 -c_17_PbO.inp 0 -c_17_PPr4.inp 0 -#EOF diff --git a/tests/QS/regtest-sym-1/TEST_FILES.toml b/tests/QS/regtest-sym-1/TEST_FILES.toml new file mode 100644 index 0000000000..76a67e8913 --- /dev/null +++ b/tests/QS/regtest-sym-1/TEST_FILES.toml @@ -0,0 +1,66 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# tests symmetry calls +"c_10_aB.inp" = [] +"c_10_Al3Ni2.inp" = [] +"c_10_aSm.inp" = [] +"c_10_BaPtSb.inp" = [] +"c_10_bB.inp" = [] +"c_10_Bi2Te3.inp" = [] +"c_10_bO2.inp" = [] +"c_10_CaC6.inp" = [] +"c_10_caswellsiverite.inp" = [] +"c_10_Fe7W6.inp" = [] +"c_10_H3Ho.inp" = [] +"c_10_hgraphite.inp" = [] +"c_10_LiNbO3.inp" = [] +"c_10_Mo2B5.inp" = [] +"c_10_omega.inp" = [] +"c_10_WC.inp" = [] +"c_12_Al2CdS4.inp" = [] +"c_12_BPO4.inp" = [] +"c_13_MoNi4.inp" = [] +"c_13_PdS.inp" = [] +"c_13_Te4Ti5.inp" = [] +"c_14_cristaobalite.inp" = [] +"c_14_keatite.inp" = [] +"c_14_ST12.inp" = [] +"c_15_BaS3.inp" = [] +"c_15_chalcopyrite.inp" = [] +"c_15_PZT.inp" = [] +"c_15_stannite.inp" = [] +"c_17_Al2Cu.inp" = [] +"c_17_Al3Ti.inp" = [] +"c_17_Al3Zr.inp" = [] +"c_17_Al4Ba.inp" = [] +"c_17_anatase.inp" = [] +"c_17_aPa.inp" = [] +"c_17_AsCuSiZr.inp" = [] +"c_17_AuCu.inp" = [] +"c_17_B50.inp" = [] +"c_17_bBeO.inp" = [] +"c_17_BCT5Si.inp" = [] +"c_17_bNp.inp" = [] +"c_17_bSn.inp" = [] +"c_17_bU.inp" = [] +"c_17_Cu2Sb.inp" = [] +"c_17_CuTi3.inp" = [] +"c_17_Ga2Hf.inp" = [] +"c_17_gCuTi.inp" = [] +"c_17_HoCoGa5.inp" = [] +"c_17_In2S3.inp" = [] +"c_17_In.inp" = [] +"c_17_Ir3Si.inp" = [] +"c_17_Mn12Th.inp" = [] +"c_17_Mn3O4.inp" = [] +"c_17_MoB.inp" = [] +"c_17_MoSi2.inp" = [] +"c_17_N2.inp" = [] +"c_17_NbNi8.inp" = [] +"c_17_NbP.inp" = [] +"c_17_PbO.inp" = [] +"c_17_PPr4.inp" = [] +#EOF diff --git a/tests/QS/regtest-sym-2/TEST_FILES b/tests/QS/regtest-sym-2/TEST_FILES deleted file mode 100644 index 1d28269b66..0000000000 --- a/tests/QS/regtest-sym-2/TEST_FILES +++ /dev/null @@ -1,66 +0,0 @@ -c_17_PtS.inp 0 -c_17_rutile.inp 0 -c_17_sCrFe.inp 0 -c_17_SeTl.inp 0 -c_17_Si2U3.inp 0 -c_17_SiU3.inp 0 -c_17_TCC.inp 0 -c_17_ThH2.inp 0 -c_17_V4Zn5.inp 0 -c_17_zircon.inp 0 -c_1_AsKSe2.inp 0 -c_1_FeS2.inp 0 -c_21_bainite.inp 0 -c_21_bquartz.inp 0 -c_21_CrSi2.inp 0 -c_21_Mg2Ni.inp 0 -c_22_Al5C3N.inp 0 -c_22_bgraphite.inp 0 -c_22_BN.inp 0 -c_22_moissanite4.inp 0 -c_22_moissanite6.inp 0 -c_22_wurzite.inp 0 -c_23_calcite.inp 0 -c_23_Fe2P.inp 0 -c_23_KAgCN2.inp 0 -c_24_aLa.inp 0 -c_24_AlB4Mg.inp 0 -c_24_AlCCr2.inp 0 -c_24_AlN3Ti4.inp 0 -c_24_AsTi.inp 0 -c_24_BNk.inp 0 -c_24_CaCu5.inp 0 -c_24_CaIn2.inp 0 -c_24_CMo.inp 0 -c_24_CoSn.inp 0 -c_24_Ctb.inp 0 -c_24_Cu2Te.inp 0 -c_24_CuS.inp 0 -c_24_graphite.inp 0 -c_24_hcpA3.inp 0 -c_24_idealo.inp 0 -c_24_InNi2.inp 0 -c_24_lavesC14.inp 0 -c_24_lavesC36.inp 0 -c_24_Li3N.inp 0 -c_24_LiBC.inp 0 -c_24_londsalite.inp 0 -c_24_MoS2.inp 0 -c_24_Na3As.inp 0 -c_24_Ni3Sn.inp 0 -c_24_NiAs.inp 0 -c_24_sHex.inp 0 -c_24_tridymite.inp 0 -c_24_W2B5.inp 0 -c_25_AgAuSe.inp 0 -c_25_AlPS4.inp 0 -c_25_BaS3.inp 0 -c_27_aIrV.inp 0 -c_27_aNp.inp 0 -c_27_aS.inp 0 -c_27_aU.inp 0 -c_27_bP.inp 0 -c_27_C3Cr7.inp 0 -c_27_CaCl2.inp 0 -c_27_CaTiO3.inp 0 -#EOF diff --git a/tests/QS/regtest-sym-2/TEST_FILES.toml b/tests/QS/regtest-sym-2/TEST_FILES.toml new file mode 100644 index 0000000000..9e25c4e07d --- /dev/null +++ b/tests/QS/regtest-sym-2/TEST_FILES.toml @@ -0,0 +1,66 @@ +"c_17_PtS.inp" = [] +"c_17_rutile.inp" = [] +"c_17_sCrFe.inp" = [] +"c_17_SeTl.inp" = [] +"c_17_Si2U3.inp" = [] +"c_17_SiU3.inp" = [] +"c_17_TCC.inp" = [] +"c_17_ThH2.inp" = [] +"c_17_V4Zn5.inp" = [] +"c_17_zircon.inp" = [] +"c_1_AsKSe2.inp" = [] +"c_1_FeS2.inp" = [] +"c_21_bainite.inp" = [] +"c_21_bquartz.inp" = [] +"c_21_CrSi2.inp" = [] +"c_21_Mg2Ni.inp" = [] +"c_22_Al5C3N.inp" = [] +"c_22_bgraphite.inp" = [] +"c_22_BN.inp" = [] +"c_22_moissanite4.inp" = [] +"c_22_moissanite6.inp" = [] +"c_22_wurzite.inp" = [] +"c_23_calcite.inp" = [] +"c_23_Fe2P.inp" = [] +"c_23_KAgCN2.inp" = [] +"c_24_aLa.inp" = [] +"c_24_AlB4Mg.inp" = [] +"c_24_AlCCr2.inp" = [] +"c_24_AlN3Ti4.inp" = [] +"c_24_AsTi.inp" = [] +"c_24_BNk.inp" = [] +"c_24_CaCu5.inp" = [] +"c_24_CaIn2.inp" = [] +"c_24_CMo.inp" = [] +"c_24_CoSn.inp" = [] +"c_24_Ctb.inp" = [] +"c_24_Cu2Te.inp" = [] +"c_24_CuS.inp" = [] +"c_24_graphite.inp" = [] +"c_24_hcpA3.inp" = [] +"c_24_idealo.inp" = [] +"c_24_InNi2.inp" = [] +"c_24_lavesC14.inp" = [] +"c_24_lavesC36.inp" = [] +"c_24_Li3N.inp" = [] +"c_24_LiBC.inp" = [] +"c_24_londsalite.inp" = [] +"c_24_MoS2.inp" = [] +"c_24_Na3As.inp" = [] +"c_24_Ni3Sn.inp" = [] +"c_24_NiAs.inp" = [] +"c_24_sHex.inp" = [] +"c_24_tridymite.inp" = [] +"c_24_W2B5.inp" = [] +"c_25_AgAuSe.inp" = [] +"c_25_AlPS4.inp" = [] +"c_25_BaS3.inp" = [] +"c_27_aIrV.inp" = [] +"c_27_aNp.inp" = [] +"c_27_aS.inp" = [] +"c_27_aU.inp" = [] +"c_27_bP.inp" = [] +"c_27_C3Cr7.inp" = [] +"c_27_CaCl2.inp" = [] +"c_27_CaTiO3.inp" = [] +#EOF diff --git a/tests/QS/regtest-sym-3/TEST_FILES b/tests/QS/regtest-sym-3/TEST_FILES deleted file mode 100644 index 33d5f7a7f8..0000000000 --- a/tests/QS/regtest-sym-3/TEST_FILES +++ /dev/null @@ -1,67 +0,0 @@ -c_27_CdPt3.inp 0 -c_27_CdSb.inp 0 -c_27_Cementite.inp 0 -c_27_CNCl.inp 0 -c_27_Co2Si.inp 0 -c_27_CrB.inp 0 -c_27_Cu3Sb.inp 0 -c_27_CuSbS2.inp 0 -c_27_CuTe.inp 0 -c_27_Fe2C.inp 0 -c_27_FeB.inp 0 -c_27_FeS2.inp 0 -c_27_Ga3Pt5.inp 0 -c_27_GeS.inp 0 -c_27_gPu.inp 0 -c_27_HgCl2.inp 0 -c_27_I2.inp 0 -c_27_KCNS.inp 0 -c_27_MgB2C2.inp 0 -c_27_MgB4.inp 0 -c_27_MnP.inp 0 -c_27_MoPt2.inp 0 -c_27_PbCl2.inp 0 -c_27_PtSn4.inp 0 -c_27_ReSi2.inp 0 -c_27_Sb2O3.inp 0 -c_27_Sb2S3.inp 0 -c_27_sGa.inp 0 -c_27_SnS.inp 0 -c_27_SSi2.inp 0 -c_27_TiO2.inp 0 -c_27_TiS2.inp 0 -c_27_TlF.inp 0 -c_28_aHg.inp 0 -c_28_arsenic.inp 0 -c_28_bPo.inp 0 -c_28_CO.inp 0 -c_28_corundum.inp 0 -c_28_CoU.inp 0 -c_28_CuPt.inp 0 -c_28_Ga4Ni.inp 0 -c_28_NH3.inp 0 -c_28_NiSSb.inp 0 -c_29_Al12W.inp 0 -c_29_aN2.inp 0 -c_29_BC8.inp 0 -c_29_bixbyite.inp 0 -c_29_SC16.inp 0 -c_29_skutterudite.inp 0 -c_2_aPu.inp 0 -c_2_Cf.inp 0 -c_2_P2I4.inp 0 -c_31_aMn.inp 0 -c_31_AsCu3S4.inp 0 -c_31_C3Pu2.inp 0 -c_31_cl16.inp 0 -c_31_Cu5Zn8.inp 0 -c_31_Fe4C.inp 0 -c_31_MgAgAs.inp 0 -c_31_MgSnCu4.inp 0 -c_31_SiF4.inp 0 -c_31_sulvanite.inp 0 -c_31_zincblende.inp 0 -c_32_Ag2O.inp 0 -c_32_aPo.inp 0 -c_32_aReO3.inp 0 -#EOF diff --git a/tests/QS/regtest-sym-3/TEST_FILES.toml b/tests/QS/regtest-sym-3/TEST_FILES.toml new file mode 100644 index 0000000000..46f0eb2b1b --- /dev/null +++ b/tests/QS/regtest-sym-3/TEST_FILES.toml @@ -0,0 +1,67 @@ +"c_27_CdPt3.inp" = [] +"c_27_CdSb.inp" = [] +"c_27_Cementite.inp" = [] +"c_27_CNCl.inp" = [] +"c_27_Co2Si.inp" = [] +"c_27_CrB.inp" = [] +"c_27_Cu3Sb.inp" = [] +"c_27_CuSbS2.inp" = [] +"c_27_CuTe.inp" = [] +"c_27_Fe2C.inp" = [] +"c_27_FeB.inp" = [] +"c_27_FeS2.inp" = [] +"c_27_Ga3Pt5.inp" = [] +"c_27_GeS.inp" = [] +"c_27_gPu.inp" = [] +"c_27_HgCl2.inp" = [] +"c_27_I2.inp" = [] +"c_27_KCNS.inp" = [] +"c_27_MgB2C2.inp" = [] +"c_27_MgB4.inp" = [] +"c_27_MnP.inp" = [] +"c_27_MoPt2.inp" = [] +"c_27_PbCl2.inp" = [] +"c_27_PtSn4.inp" = [] +"c_27_ReSi2.inp" = [] +"c_27_Sb2O3.inp" = [] +"c_27_Sb2S3.inp" = [] +"c_27_sGa.inp" = [] +"c_27_SnS.inp" = [] +"c_27_SSi2.inp" = [] +"c_27_TiO2.inp" = [] +"c_27_TiS2.inp" = [] +"c_27_TlF.inp" = [] +"c_28_aHg.inp" = [] +"c_28_arsenic.inp" = [] +"c_28_bPo.inp" = [] +"c_28_CO.inp" = [] +"c_28_corundum.inp" = [] +"c_28_CoU.inp" = [] +"c_28_CuPt.inp" = [] +"c_28_Ga4Ni.inp" = [] +"c_28_NH3.inp" = [] +"c_28_NiSSb.inp" = [] +"c_29_Al12W.inp" = [] +"c_29_aN2.inp" = [] +"c_29_BC8.inp" = [] +"c_29_bixbyite.inp" = [] +"c_29_SC16.inp" = [] +"c_29_skutterudite.inp" = [] +"c_2_aPu.inp" = [] +"c_2_Cf.inp" = [] +"c_2_P2I4.inp" = [] +"c_31_aMn.inp" = [] +"c_31_AsCu3S4.inp" = [] +"c_31_C3Pu2.inp" = [] +"c_31_cl16.inp" = [] +"c_31_Cu5Zn8.inp" = [] +"c_31_Fe4C.inp" = [] +"c_31_MgAgAs.inp" = [] +"c_31_MgSnCu4.inp" = [] +"c_31_SiF4.inp" = [] +"c_31_sulvanite.inp" = [] +"c_31_zincblende.inp" = [] +"c_32_Ag2O.inp" = [] +"c_32_aPo.inp" = [] +"c_32_aReO3.inp" = [] +#EOF diff --git a/tests/QS/regtest-sym-4/TEST_FILES b/tests/QS/regtest-sym-4/TEST_FILES deleted file mode 100644 index 15512a598b..0000000000 --- a/tests/QS/regtest-sym-4/TEST_FILES +++ /dev/null @@ -1,66 +0,0 @@ -c_32_austerite.inp 0 -c_32_B6Cu.inp 0 -c_32_BaHg11.inp 0 -c_32_bcc.inp 0 -c_32_bcristobalite.inp 0 -c_32_Ca33Ge.inp 0 -c_32_Ca7Ge.inp 0 -c_32_causterite.inp 0 -c_32_cferrite.inp 0 -c_32_Cr23C6.inp 0 -c_32_Cr3Si.inp 0 -c_32_CsCl.inp 0 -c_32_Cu2Mg.inp 0 -c_32_Cu3Au.inp 0 -c_32_diamond.inp 0 -c_32_F3W3C.inp 0 -c_32_fcc.inp 0 -c_32_ferrite.inp 0 -c_32_fluorite.inp 0 -c_32_Ga4Ni3.inp 0 -c_32_hausterite.inp 0 -c_32_Heusler.inp 0 -c_32_hferrite16.inp 0 -c_32_hferrite54.inp 0 -c_32_La2O3.inp 0 -c_32_NaCl.inp 0 -c_32_NbO.inp 0 -c_32_NiTi2.inp 0 -c_32_Pt3O4.inp 0 -c_32_Sb2Tl7.inp 0 -c_32_Si34.inp 0 -c_32_Si46.inp 0 -c_32_spinel.inp 0 -c_32_UB12.inp 0 -c_3_Te.inp 0 -c_4_PbZrO3.inp 0 -c_5_AgAuTe4.inp 0 -c_5_AlCl3.inp 0 -c_5_AsCu3S4.inp 0 -c_5_aSe.inp 0 -c_5_AsGa.inp 0 -c_5_AsK3S4.inp 0 -c_5_Au5Mn2.inp 0 -c_5_AuTe2.inp 0 -c_5_B2Pd5.inp 0 -c_5_bSe.inp 0 -c_5_CdTe.inp 0 -c_5_CeNiC2.inp 0 -c_5_CuO.inp 0 -c_5_FeCaSi2O6.inp 0 -c_5_GeS2.inp 0 -c_5_HgBr2.inp 0 -c_5_KClO3.inp 0 -c_5_NiTi.inp 0 -c_5_O2.inp 0 -c_5_P84.inp 0 -c_5_PdSn2.inp 0 -c_5_Pu.inp 0 -c_5_ZrO2.inp 0 -c_7_AgZn.inp 0 -c_7_BiI3.inp 0 -c_7_cubane.inp 0 -c_7_FeTiO3.inp 0 -c_7_PdAl.inp 0 -c_8_AlF3.inp 0 -#EOF diff --git a/tests/QS/regtest-sym-4/TEST_FILES.toml b/tests/QS/regtest-sym-4/TEST_FILES.toml new file mode 100644 index 0000000000..4860a29b45 --- /dev/null +++ b/tests/QS/regtest-sym-4/TEST_FILES.toml @@ -0,0 +1,66 @@ +"c_32_austerite.inp" = [] +"c_32_B6Cu.inp" = [] +"c_32_BaHg11.inp" = [] +"c_32_bcc.inp" = [] +"c_32_bcristobalite.inp" = [] +"c_32_Ca33Ge.inp" = [] +"c_32_Ca7Ge.inp" = [] +"c_32_causterite.inp" = [] +"c_32_cferrite.inp" = [] +"c_32_Cr23C6.inp" = [] +"c_32_Cr3Si.inp" = [] +"c_32_CsCl.inp" = [] +"c_32_Cu2Mg.inp" = [] +"c_32_Cu3Au.inp" = [] +"c_32_diamond.inp" = [] +"c_32_F3W3C.inp" = [] +"c_32_fcc.inp" = [] +"c_32_ferrite.inp" = [] +"c_32_fluorite.inp" = [] +"c_32_Ga4Ni3.inp" = [] +"c_32_hausterite.inp" = [] +"c_32_Heusler.inp" = [] +"c_32_hferrite16.inp" = [] +"c_32_hferrite54.inp" = [] +"c_32_La2O3.inp" = [] +"c_32_NaCl.inp" = [] +"c_32_NbO.inp" = [] +"c_32_NiTi2.inp" = [] +"c_32_Pt3O4.inp" = [] +"c_32_Sb2Tl7.inp" = [] +"c_32_Si34.inp" = [] +"c_32_Si46.inp" = [] +"c_32_spinel.inp" = [] +"c_32_UB12.inp" = [] +"c_3_Te.inp" = [] +"c_4_PbZrO3.inp" = [] +"c_5_AgAuTe4.inp" = [] +"c_5_AlCl3.inp" = [] +"c_5_AsCu3S4.inp" = [] +"c_5_aSe.inp" = [] +"c_5_AsGa.inp" = [] +"c_5_AsK3S4.inp" = [] +"c_5_Au5Mn2.inp" = [] +"c_5_AuTe2.inp" = [] +"c_5_B2Pd5.inp" = [] +"c_5_bSe.inp" = [] +"c_5_CdTe.inp" = [] +"c_5_CeNiC2.inp" = [] +"c_5_CuO.inp" = [] +"c_5_FeCaSi2O6.inp" = [] +"c_5_GeS2.inp" = [] +"c_5_HgBr2.inp" = [] +"c_5_KClO3.inp" = [] +"c_5_NiTi.inp" = [] +"c_5_O2.inp" = [] +"c_5_P84.inp" = [] +"c_5_PdSn2.inp" = [] +"c_5_Pu.inp" = [] +"c_5_ZrO2.inp" = [] +"c_7_AgZn.inp" = [] +"c_7_BiI3.inp" = [] +"c_7_cubane.inp" = [] +"c_7_FeTiO3.inp" = [] +"c_7_PdAl.inp" = [] +"c_8_AlF3.inp" = [] +#EOF diff --git a/tests/QS/regtest-sym-5/TEST_FILES b/tests/QS/regtest-sym-5/TEST_FILES deleted file mode 100644 index 93b2900f2e..0000000000 --- a/tests/QS/regtest-sym-5/TEST_FILES +++ /dev/null @@ -1,67 +0,0 @@ -c_8_aquartz.inp 0 -c_8_Fe2P.inp 0 -c_8_gSe.inp 0 -c_8_Ni3S2.inp 0 -c_9_LiNbO3.inp 0 -c_9_moissanite.inp 0 -c_9_NiS.inp 0 -c_s24_CrCl3.inp 0 -G_C1.inp 0 -G_C2h.inp 0 -G_C2.inp 0 -G_C2v.inp 0 -G_C3h.inp 0 -G_C3.inp 0 -G_C3v.inp 0 -G_C4h.inp 0 -G_C4.inp 0 -G_C4v.inp 0 -G_C5h.inp 0 -G_C5.inp 0 -G_C5v.inp 0 -G_C6h.inp 0 -G_C6.inp 0 -G_C6v.inp 0 -G_C7h.inp 0 -G_C7.inp 0 -G_C7v.inp 0 -G_C8h.inp 0 -G_C8.inp 0 -G_C8v.inp 0 -G_Ci.inp 0 -G_Cinfv.inp 0 -G_Cs.inp 0 -G_D2d.inp 0 -G_D2h.inp 0 -G_D2.inp 0 -G_D3d.inp 0 -G_D3h.inp 0 -G_D3.inp 0 -G_D4d.inp 0 -G_D4h.inp 0 -G_D4.inp 0 -G_D5d.inp 0 -G_D5h.inp 0 -G_D5.inp 0 -G_D6d.inp 0 -G_D6h.inp 0 -G_D6.inp 0 -G_D7d.inp 0 -G_D7h.inp 0 -G_D7.inp 0 -G_D8d.inp 0 -G_D8h.inp 0 -G_D8.inp 0 -G_Dinfh.inp 0 -G_Ih.inp 0 -G_I.inp 0 -G_Kh.inp 0 -G_Oh.inp 0 -G_O.inp 0 -G_S4.inp 0 -G_S6.inp 0 -G_S8.inp 0 -G_Td.inp 0 -G_Th.inp 0 -G_T.inp 0 -#EOF diff --git a/tests/QS/regtest-sym-5/TEST_FILES.toml b/tests/QS/regtest-sym-5/TEST_FILES.toml new file mode 100644 index 0000000000..ceb36b800d --- /dev/null +++ b/tests/QS/regtest-sym-5/TEST_FILES.toml @@ -0,0 +1,67 @@ +"c_8_aquartz.inp" = [] +"c_8_Fe2P.inp" = [] +"c_8_gSe.inp" = [] +"c_8_Ni3S2.inp" = [] +"c_9_LiNbO3.inp" = [] +"c_9_moissanite.inp" = [] +"c_9_NiS.inp" = [] +"c_s24_CrCl3.inp" = [] +"G_C1.inp" = [] +"G_C2h.inp" = [] +"G_C2.inp" = [] +"G_C2v.inp" = [] +"G_C3h.inp" = [] +"G_C3.inp" = [] +"G_C3v.inp" = [] +"G_C4h.inp" = [] +"G_C4.inp" = [] +"G_C4v.inp" = [] +"G_C5h.inp" = [] +"G_C5.inp" = [] +"G_C5v.inp" = [] +"G_C6h.inp" = [] +"G_C6.inp" = [] +"G_C6v.inp" = [] +"G_C7h.inp" = [] +"G_C7.inp" = [] +"G_C7v.inp" = [] +"G_C8h.inp" = [] +"G_C8.inp" = [] +"G_C8v.inp" = [] +"G_Ci.inp" = [] +"G_Cinfv.inp" = [] +"G_Cs.inp" = [] +"G_D2d.inp" = [] +"G_D2h.inp" = [] +"G_D2.inp" = [] +"G_D3d.inp" = [] +"G_D3h.inp" = [] +"G_D3.inp" = [] +"G_D4d.inp" = [] +"G_D4h.inp" = [] +"G_D4.inp" = [] +"G_D5d.inp" = [] +"G_D5h.inp" = [] +"G_D5.inp" = [] +"G_D6d.inp" = [] +"G_D6h.inp" = [] +"G_D6.inp" = [] +"G_D7d.inp" = [] +"G_D7h.inp" = [] +"G_D7.inp" = [] +"G_D8d.inp" = [] +"G_D8h.inp" = [] +"G_D8.inp" = [] +"G_Dinfh.inp" = [] +"G_Ih.inp" = [] +"G_I.inp" = [] +"G_Kh.inp" = [] +"G_Oh.inp" = [] +"G_O.inp" = [] +"G_S4.inp" = [] +"G_S6.inp" = [] +"G_S8.inp" = [] +"G_Td.inp" = [] +"G_Th.inp" = [] +"G_T.inp" = [] +#EOF diff --git a/tests/QS/regtest-tddfpt-2/TEST_FILES b/tests/QS/regtest-tddfpt-2/TEST_FILES.toml similarity index 68% rename from tests/QS/regtest-tddfpt-2/TEST_FILES rename to tests/QS/regtest-tddfpt-2/TEST_FILES.toml index 8170e014d7..6b5fddea7e 100644 --- a/tests/QS/regtest-tddfpt-2/TEST_FILES +++ b/tests/QS/regtest-tddfpt-2/TEST_FILES.toml @@ -7,22 +7,22 @@ # Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE / aug-TZV2P-GTH level of theory. # Reference TDDFT singlet excitation energies (in eV): 3.85, 5.85, 6.60 # Reference TDDFT triplet excitation energies (in eV): 3.18, 5.70, 6.94 ??? -ch2o_pbe_rks_s_tddfpt.inp 68 1.0E-03 3.80635 -ch2o_pbe_rks_t_tddfpt.inp 68 1.0E-03 3.06218 +"ch2o_pbe_rks_s_tddfpt.inp" = [{matcher="M068", tol=1.0E-03, ref=3.80635}] +"ch2o_pbe_rks_t_tddfpt.inp" = [{matcher="M068", tol=1.0E-03, ref=3.06218}] # Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE0 / DZVP-GTH level of theory. # Reference TDDFT singlet excitation energies (in eV): 3.90, 6.68, 7.50 # Reference TDDFT triplet excitation energies (in eV): 3.16, 4.79, 6.48 -ch2o_pbe0_rks_s_tddfpt.inp 68 1.0E-03 4.07191 -ch2o_pbe0_rks_t_tddfpt.inp 68 1.0E-03 3.29612 +"ch2o_pbe0_rks_s_tddfpt.inp" = [{matcher="M068", tol=1.0E-03, ref=4.07191}] +"ch2o_pbe0_rks_t_tddfpt.inp" = [{matcher="M068", tol=1.0E-03, ref=3.29612}] # Compute the lowest 2 singlet excited states of a formaldehyde molecule at PBE0 / aug-TZV2P-GTH level of theory # using the auxiliary density matrix method with aug-cFIT3 auxiliary basis set. # Further acceleration techniques in use are: # ch2o_pbe0_rks_s_tddfpt_admm -- compute excited states simultaneously using one MPI process per excited state # ch2o_pbe0_rks_s_tddfpt_admm2 -- reduced TDDFPT plane wave cutoff # Reference TDDFT singlet excitation energies (in eV): 3.87, 6.70 -ch2o_pbe0_rks_s_tddfpt_admm.inp 68 1.0E-03 3.96493 -ch2o_pbe0_rks_s_tddfpt_admm2.inp 68 1.0E-03 3.96586 +"ch2o_pbe0_rks_s_tddfpt_admm.inp" = [{matcher="M068", tol=1.0E-03, ref=3.96493}] +"ch2o_pbe0_rks_s_tddfpt_admm2.inp" = [{matcher="M068", tol=1.0E-03, ref=3.96586}] # Compute the lowest 3 doublet excited states of a nitrogen monooxyde molecule at PBE / aug-TZV2P-GTH level of theory. # Reference excitation energies (in eV): 0.13, 5.44, 6.14 -no_pbe_uks_d_tddfpt.inp 68 1.0E-02 0.18686 +"no_pbe_uks_d_tddfpt.inp" = [{matcher="M068", tol=1.0E-02, ref=0.18686}] #EOF diff --git a/tests/QS/regtest-tddfpt-3/TEST_FILES b/tests/QS/regtest-tddfpt-3/TEST_FILES deleted file mode 100644 index 71e69b209a..0000000000 --- a/tests/QS/regtest-tddfpt-3/TEST_FILES +++ /dev/null @@ -1,15 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -# test of new LSD KERNEL and finite differences -ch2o_t1.inp 37 5.0E-06 0.181985E+00 -ch2o_t2.inp 37 5.0E-06 0.241729E+00 -ch2o_t3.inp 37 5.0E-06 0.182932E+00 -ch2o_t4.inp 37 5.0E-06 0.241502E+00 -h2o_fxc_lda.inp 37 5.0E-06 0.599836E+00 -h2o_fxc_pade.inp 37 5.0E-06 0.599826E+00 -h2o_fxc_gga.inp 37 5.0E-06 0.789552E+00 -#EOF diff --git a/tests/QS/regtest-tddfpt-3/TEST_FILES.toml b/tests/QS/regtest-tddfpt-3/TEST_FILES.toml new file mode 100644 index 0000000000..da80c025a8 --- /dev/null +++ b/tests/QS/regtest-tddfpt-3/TEST_FILES.toml @@ -0,0 +1,15 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +# test of new LSD KERNEL and finite differences +"ch2o_t1.inp" = [{matcher="M037", tol=5.0E-06, ref=0.181985E+00}] +"ch2o_t2.inp" = [{matcher="M037", tol=5.0E-06, ref=0.241729E+00}] +"ch2o_t3.inp" = [{matcher="M037", tol=5.0E-06, ref=0.182932E+00}] +"ch2o_t4.inp" = [{matcher="M037", tol=5.0E-06, ref=0.241502E+00}] +"h2o_fxc_lda.inp" = [{matcher="M037", tol=5.0E-06, ref=0.599836E+00}] +"h2o_fxc_pade.inp" = [{matcher="M037", tol=5.0E-06, ref=0.599826E+00}] +"h2o_fxc_gga.inp" = [{matcher="M037", tol=5.0E-06, ref=0.789552E+00}] +#EOF diff --git a/tests/QS/regtest-tddfpt-4/TEST_FILES b/tests/QS/regtest-tddfpt-4/TEST_FILES deleted file mode 100644 index 3c89cdb373..0000000000 --- a/tests/QS/regtest-tddfpt-4/TEST_FILES +++ /dev/null @@ -1,30 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -test01.inp 37 5.0E-06 0.976371E+00 -test02.inp 37 5.0E-06 0.102132E+01 -test03.inp 37 5.0E-06 0.102132E+01 -test04.inp 37 5.0E-06 0.102641E+01 -test05.inp 37 5.0E-06 0.101974E+01 -test06.inp 37 5.0E-06 0.102171E+01 -test07.inp 37 5.0E-06 0.101792E+01 -test08.inp 37 5.0E-06 0.103120E+01 -test09.inp 37 5.0E-06 0.101371E+01 -test10.inp 37 5.0E-06 0.997064E+00 -test11.inp 37 5.0E-06 0.105541E+01 -test12.inp 37 5.0E-06 0.105058E+01 -test13.inp 37 5.0E-06 0.105541E+01 -test14.inp 37 5.0E-06 0.105058E+01 -test15.inp 37 5.0E-06 0.109231E+01 -test16.inp 37 5.0E-06 0.106367E+01 -test17.inp 37 5.0E-06 0.170669E+01 -test18.inp 37 5.0E-06 0.169670E+01 -test19.inp 37 5.0E-06 0.121034E+01 -test20.inp 37 5.0E-06 0.120983E+01 -test21.inp 37 5.0E-06 0.105522E+01 -test22.inp 37 5.0E-06 0.109138E+01 -test23.inp 37 5.0E-06 0.109296E+01 -#EOF diff --git a/tests/QS/regtest-tddfpt-4/TEST_FILES.toml b/tests/QS/regtest-tddfpt-4/TEST_FILES.toml new file mode 100644 index 0000000000..a39fe36561 --- /dev/null +++ b/tests/QS/regtest-tddfpt-4/TEST_FILES.toml @@ -0,0 +1,30 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"test01.inp" = [{matcher="M037", tol=5.0E-06, ref=0.976371E+00}] +"test02.inp" = [{matcher="M037", tol=5.0E-06, ref=0.102132E+01}] +"test03.inp" = [{matcher="M037", tol=5.0E-06, ref=0.102132E+01}] +"test04.inp" = [{matcher="M037", tol=5.0E-06, ref=0.102641E+01}] +"test05.inp" = [{matcher="M037", tol=5.0E-06, ref=0.101974E+01}] +"test06.inp" = [{matcher="M037", tol=5.0E-06, ref=0.102171E+01}] +"test07.inp" = [{matcher="M037", tol=5.0E-06, ref=0.101792E+01}] +"test08.inp" = [{matcher="M037", tol=5.0E-06, ref=0.103120E+01}] +"test09.inp" = [{matcher="M037", tol=5.0E-06, ref=0.101371E+01}] +"test10.inp" = [{matcher="M037", tol=5.0E-06, ref=0.997064E+00}] +"test11.inp" = [{matcher="M037", tol=5.0E-06, ref=0.105541E+01}] +"test12.inp" = [{matcher="M037", tol=5.0E-06, ref=0.105058E+01}] +"test13.inp" = [{matcher="M037", tol=5.0E-06, ref=0.105541E+01}] +"test14.inp" = [{matcher="M037", tol=5.0E-06, ref=0.105058E+01}] +"test15.inp" = [{matcher="M037", tol=5.0E-06, ref=0.109231E+01}] +"test16.inp" = [{matcher="M037", tol=5.0E-06, ref=0.106367E+01}] +"test17.inp" = [{matcher="M037", tol=5.0E-06, ref=0.170669E+01}] +"test18.inp" = [{matcher="M037", tol=5.0E-06, ref=0.169670E+01}] +"test19.inp" = [{matcher="M037", tol=5.0E-06, ref=0.121034E+01}] +"test20.inp" = [{matcher="M037", tol=5.0E-06, ref=0.120983E+01}] +"test21.inp" = [{matcher="M037", tol=5.0E-06, ref=0.105522E+01}] +"test22.inp" = [{matcher="M037", tol=5.0E-06, ref=0.109138E+01}] +"test23.inp" = [{matcher="M037", tol=5.0E-06, ref=0.109296E+01}] +#EOF diff --git a/tests/QS/regtest-tddfpt-admm/TEST_FILES b/tests/QS/regtest-tddfpt-admm/TEST_FILES deleted file mode 100644 index 5958f385b2..0000000000 --- a/tests/QS/regtest-tddfpt-admm/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2o_a01.inp 1 6.0E-11 -17.24005769730987 -h2o_a02.inp 1 6.0E-11 -17.13768748528992 -h2o_a03.inp 1 6.0E-11 -17.20803956799362 -h2o_a04.inp 1 6.0E-10 -17.08536848315594 -#EOF diff --git a/tests/QS/regtest-tddfpt-admm/TEST_FILES.toml b/tests/QS/regtest-tddfpt-admm/TEST_FILES.toml new file mode 100644 index 0000000000..d1deed288c --- /dev/null +++ b/tests/QS/regtest-tddfpt-admm/TEST_FILES.toml @@ -0,0 +1,11 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2o_a01.inp" = [{matcher="M001", tol=6.0E-11, ref=-17.24005769730987}] +"h2o_a02.inp" = [{matcher="M001", tol=6.0E-11, ref=-17.13768748528992}] +"h2o_a03.inp" = [{matcher="M001", tol=6.0E-11, ref=-17.20803956799362}] +"h2o_a04.inp" = [{matcher="M001", tol=6.0E-10, ref=-17.08536848315594}] +#EOF diff --git a/tests/QS/regtest-tddfpt-force-2/TEST_FILES b/tests/QS/regtest-tddfpt-force-2/TEST_FILES deleted file mode 100644 index b1f4e83301..0000000000 --- a/tests/QS/regtest-tddfpt-force-2/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2o_f11.inp 1 5.0E-11 -17.08499356137981 -h2o_f12.inp 1 5.0E-11 -17.23314438613115 -h2o_f13.inp 1 8.0E-10 -17.21133582312158 -h2o_f14.inp 1 5.0E-11 -17.07269324354837 -h2o_f15.inp 1 5.0E-11 -17.18915026270191 -h2o_f16.inp 1 5.0E-11 -17.18920549418680 -h2o_f17.inp 1 5.0E-11 -17.20475909010159 -h2o_f18.inp 1 5.0E-11 -16.70951393575121 -h2o_f19.inp 1 5.0E-11 -17.21016952558250 -h2o_f20.inp 1 5.0E-11 -17.18911876899797 -#EOF diff --git a/tests/QS/regtest-tddfpt-force-2/TEST_FILES.toml b/tests/QS/regtest-tddfpt-force-2/TEST_FILES.toml new file mode 100644 index 0000000000..dd9bc52426 --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-2/TEST_FILES.toml @@ -0,0 +1,17 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2o_f11.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.08499356137981}] +"h2o_f12.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.23314438613115}] +"h2o_f13.inp" = [{matcher="M001", tol=8.0E-10, ref=-17.21133582312158}] +"h2o_f14.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.07269324354837}] +"h2o_f15.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.18915026270191}] +"h2o_f16.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.18920549418680}] +"h2o_f17.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.20475909010159}] +"h2o_f18.inp" = [{matcher="M001", tol=5.0E-11, ref=-16.70951393575121}] +"h2o_f19.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.21016952558250}] +"h2o_f20.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.18911876899797}] +#EOF diff --git a/tests/QS/regtest-tddfpt-force-3/TEST_FILES b/tests/QS/regtest-tddfpt-force-3/TEST_FILES deleted file mode 100644 index 56fdff490f..0000000000 --- a/tests/QS/regtest-tddfpt-force-3/TEST_FILES +++ /dev/null @@ -1,23 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2o_f21.inp 1 5.0E-11 -17.18917902766572 -h2o_f22.inp 1 5.0E-11 -17.20665851512851 -h2o_f23.inp 1 1.0E-11 -16.71305486189607 -h2o_f24.inp 1 1.0E-11 -17.20659624551764 -#h2o_f25.inp 1 1.0E-12 0.000000E+00 Triplet GGA ? -h2o_f26.inp 1 5.0E-11 -16.75786293655539 -h2o_f27.inp 1 5.0E-11 -16.75663934879697 -h2o_f28.inp 1 5.0E-11 -16.74272726322907 -h2o_f29.inp 1 5.0E-11 -17.20900690890817 -h2o_f30.inp 1 1.0E-11 -17.20340628433597 -h2o_f31.inp 1 5.0E-11 -17.21362922338148 -h2o_f32.inp 1 1.0E-11 -17.21067863168940 -h2o_f33.inp 1 5.0E-10 -16.75717077859828 -h2o_f34.inp 1 5.0E-10 -16.75710416054953 -h2o_f35.inp 1 5.0E-10 -16.75717077859341 -h2o_f36.inp 1 5.0E-10 -16.68272790092905 -#EOF diff --git a/tests/QS/regtest-tddfpt-force-3/TEST_FILES.toml b/tests/QS/regtest-tddfpt-force-3/TEST_FILES.toml new file mode 100644 index 0000000000..1225c99439 --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-3/TEST_FILES.toml @@ -0,0 +1,23 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2o_f21.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.18917902766572}] +"h2o_f22.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.20665851512851}] +"h2o_f23.inp" = [{matcher="M001", tol=1.0E-11, ref=-16.71305486189607}] +"h2o_f24.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.20659624551764}] +#h2o_f25.inp 1 1.0E-12 0.000000E+00 Triplet GGA ? +"h2o_f26.inp" = [{matcher="M001", tol=5.0E-11, ref=-16.75786293655539}] +"h2o_f27.inp" = [{matcher="M001", tol=5.0E-11, ref=-16.75663934879697}] +"h2o_f28.inp" = [{matcher="M001", tol=5.0E-11, ref=-16.74272726322907}] +"h2o_f29.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.20900690890817}] +"h2o_f30.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.20340628433597}] +"h2o_f31.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.21362922338148}] +"h2o_f32.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.21067863168940}] +"h2o_f33.inp" = [{matcher="M001", tol=5.0E-10, ref=-16.75717077859828}] +"h2o_f34.inp" = [{matcher="M001", tol=5.0E-10, ref=-16.75710416054953}] +"h2o_f35.inp" = [{matcher="M001", tol=5.0E-10, ref=-16.75717077859341}] +"h2o_f36.inp" = [{matcher="M001", tol=5.0E-10, ref=-16.68272790092905}] +#EOF diff --git a/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES b/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES deleted file mode 100644 index f970973a82..0000000000 --- a/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES +++ /dev/null @@ -1,31 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_f01.inp 37 1.0E-4 0.138356E+00 -h2o_f01_coulomb_only.inp 37 1.0E-4 0.101128E+01 -h2o_f01_pbe_gapwxc.inp 37 1.0E-4 0.138361E+00 -h2o_f01_pbe.inp 37 1.0E-4 0.141150E+00 -h2o_f02_coulomb_only.inp 37 1.0E-4 0.202091E+00 -h2o_t01.inp 0 -h2o_t02.inp 0 -h2o_t03.inp 0 -h2o_t04.inp 0 -h2o_t05.inp 0 -h2o_t06.inp 0 -h2o_t07.inp 0 -h2o_t08.inp 0 -h2o_t09.inp 0 -h2o_t10.inp 0 -h2o_t11.inp 0 -h2o_t12.inp 0 -# -bnt1.inp 0 -bnt2.inp 0 -bnt3.inp 0 -# -ft1.inp 0 -ft2.inp 0 -ft3.inp 0 -#EOF diff --git a/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES.toml b/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES.toml new file mode 100644 index 0000000000..d22a9f89ec --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES.toml @@ -0,0 +1,31 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_f01.inp" = [{matcher="M037", tol=1.0E-4, ref=0.138356E+00}] +"h2o_f01_coulomb_only.inp" = [{matcher="M037", tol=1.0E-4, ref=0.101128E+01}] +"h2o_f01_pbe_gapwxc.inp" = [{matcher="M037", tol=1.0E-4, ref=0.138361E+00}] +"h2o_f01_pbe.inp" = [{matcher="M037", tol=1.0E-4, ref=0.141150E+00}] +"h2o_f02_coulomb_only.inp" = [{matcher="M037", tol=1.0E-4, ref=0.202091E+00}] +"h2o_t01.inp" = [] +"h2o_t02.inp" = [] +"h2o_t03.inp" = [] +"h2o_t04.inp" = [] +"h2o_t05.inp" = [] +"h2o_t06.inp" = [] +"h2o_t07.inp" = [] +"h2o_t08.inp" = [] +"h2o_t09.inp" = [] +"h2o_t10.inp" = [] +"h2o_t11.inp" = [] +"h2o_t12.inp" = [] +# +"bnt1.inp" = [] +"bnt2.inp" = [] +"bnt3.inp" = [] +# +"ft1.inp" = [] +"ft2.inp" = [] +"ft3.inp" = [] +#EOF diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/TEST_FILES b/tests/QS/regtest-tddfpt-force-gapw_xc/TEST_FILES deleted file mode 100644 index faf6fa6875..0000000000 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_t01.inp 0 -h2o_t02.inp 0 -h2o_t03.inp 0 -h2o_t04.inp 0 -h2o_t05.inp 0 -h2o_t06.inp 0 -h2o_t07.inp 0 -h2o_t08.inp 0 -h2o_t09.inp 0 -h2o_t10.inp 0 -h2o_t11.inp 0 -h2o_t12.inp 0 -#EOF diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/TEST_FILES.toml b/tests/QS/regtest-tddfpt-force-gapw_xc/TEST_FILES.toml new file mode 100644 index 0000000000..1acacdd880 --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/TEST_FILES.toml @@ -0,0 +1,18 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_t01.inp" = [] +"h2o_t02.inp" = [] +"h2o_t03.inp" = [] +"h2o_t04.inp" = [] +"h2o_t05.inp" = [] +"h2o_t06.inp" = [] +"h2o_t07.inp" = [] +"h2o_t08.inp" = [] +"h2o_t09.inp" = [] +"h2o_t10.inp" = [] +"h2o_t11.inp" = [] +"h2o_t12.inp" = [] +#EOF diff --git a/tests/QS/regtest-tddfpt-force/TEST_FILES b/tests/QS/regtest-tddfpt-force/TEST_FILES deleted file mode 100644 index 20654e1955..0000000000 --- a/tests/QS/regtest-tddfpt-force/TEST_FILES +++ /dev/null @@ -1,20 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -h2o_f01.inp 1 1.0E-11 -16.97072210462662 -h2o_f02.inp 1 5.0E-11 -17.00582465500199 -h2o_f03.inp 1 5.0E-11 -17.00548875425553 -h2o_f04.inp 1 5.0E-11 -17.10679698013192 -h2o_f05.inp 1 1.0E-11 -17.09136193487421 -h2o_f06.inp 1 1.0E-11 -16.55487974588554 -h2o_f07.inp 1 5.0E-11 -17.00806155857331 -h2o_f08.inp 1 1.0E-11 -17.12526295781511 -h2o_f09.inp 1 1.0E-11 -17.21975280565217 -h2o_f10.inp 1 1.0E-11 -17.02954820220558 -h2o_f10b.inp 1 1.0E-11 -17.08503045954974 -h2o_tddfpt_newtonx.inp 1 1.0E-11 -17.22207883865284 -h2o_statefollow.inp 1 1.0E-11 -17.23201551909958 -#EOF diff --git a/tests/QS/regtest-tddfpt-force/TEST_FILES.toml b/tests/QS/regtest-tddfpt-force/TEST_FILES.toml new file mode 100644 index 0000000000..6b46e51deb --- /dev/null +++ b/tests/QS/regtest-tddfpt-force/TEST_FILES.toml @@ -0,0 +1,20 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"h2o_f01.inp" = [{matcher="M001", tol=1.0E-11, ref=-16.97072210462662}] +"h2o_f02.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.00582465500199}] +"h2o_f03.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.00548875425553}] +"h2o_f04.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.10679698013192}] +"h2o_f05.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.09136193487421}] +"h2o_f06.inp" = [{matcher="M001", tol=1.0E-11, ref=-16.55487974588554}] +"h2o_f07.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.00806155857331}] +"h2o_f08.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.12526295781511}] +"h2o_f09.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.21975280565217}] +"h2o_f10.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.02954820220558}] +"h2o_f10b.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.08503045954974}] +"h2o_tddfpt_newtonx.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.22207883865284}] +"h2o_statefollow.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.23201551909958}] +#EOF diff --git a/tests/QS/regtest-tddfpt-gapw/TEST_FILES b/tests/QS/regtest-tddfpt-gapw/TEST_FILES deleted file mode 100644 index 16787ec0aa..0000000000 --- a/tests/QS/regtest-tddfpt-gapw/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -H2O_GAPW_1.inp 37 4.0E-06 0.548880E+00 -H2O_GAPW_2.inp 37 4.0E-06 0.590943E+00 -H2O_GAPW_3.inp 37 4.0E-06 0.609312E+00 -H2O_GAPW_4.inp 37 4.0E-06 0.619451E+00 -H2O_GAPW_5.inp 37 4.0E-06 0.548873E+00 -H2O_GAPW_6.inp 37 4.0E-06 0.609352E+00 -H2O_GAPW_XC_1.inp 37 4.0E-06 0.619451E+00 -H2O_GAPW_XC_2.inp 37 4.0E-06 0.812642E+00 -H2O_GAPW_XC_3.inp 37 4.0E-06 0.845166E+00 -H2O_GAPW_XC_4.inp 37 4.0E-06 0.845146E+00 -H2O_GAPW_1_triplet.inp 37 4.0E-06 0.509622E+00 -Ne_GAPW_triplet.inp 37 4.0E-06 0.166970E+01 -#EOF diff --git a/tests/QS/regtest-tddfpt-gapw/TEST_FILES.toml b/tests/QS/regtest-tddfpt-gapw/TEST_FILES.toml new file mode 100644 index 0000000000..2969864ccf --- /dev/null +++ b/tests/QS/regtest-tddfpt-gapw/TEST_FILES.toml @@ -0,0 +1,19 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"H2O_GAPW_1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.548880E+00}] +"H2O_GAPW_2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.590943E+00}] +"H2O_GAPW_3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.609312E+00}] +"H2O_GAPW_4.inp" = [{matcher="M037", tol=4.0E-06, ref=0.619451E+00}] +"H2O_GAPW_5.inp" = [{matcher="M037", tol=4.0E-06, ref=0.548873E+00}] +"H2O_GAPW_6.inp" = [{matcher="M037", tol=4.0E-06, ref=0.609352E+00}] +"H2O_GAPW_XC_1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.619451E+00}] +"H2O_GAPW_XC_2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.812642E+00}] +"H2O_GAPW_XC_3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.845166E+00}] +"H2O_GAPW_XC_4.inp" = [{matcher="M037", tol=4.0E-06, ref=0.845146E+00}] +"H2O_GAPW_1_triplet.inp" = [{matcher="M037", tol=4.0E-06, ref=0.509622E+00}] +"Ne_GAPW_triplet.inp" = [{matcher="M037", tol=4.0E-06, ref=0.166970E+01}] +#EOF diff --git a/tests/QS/regtest-tddfpt-lri/TEST_FILES b/tests/QS/regtest-tddfpt-lri/TEST_FILES deleted file mode 100644 index 6f97b9151d..0000000000 --- a/tests/QS/regtest-tddfpt-lri/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -h2o_lri01_only_es.inp 37 1.0E-05 0.941247E+00 -h2o_lri02_es_and_gs.inp 37 3.0E-05 0.942152E+00 -h2o_hfxlr.inp 37 2.0E-05 0.216753E+00 -h2o_t01.inp 37 2.0E-05 0.247964E+00 -h2o_t02.inp 37 2.0E-05 0.236972E+00 -#EOF diff --git a/tests/QS/regtest-tddfpt-lri/TEST_FILES.toml b/tests/QS/regtest-tddfpt-lri/TEST_FILES.toml new file mode 100644 index 0000000000..e9d80f5877 --- /dev/null +++ b/tests/QS/regtest-tddfpt-lri/TEST_FILES.toml @@ -0,0 +1,11 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"h2o_lri01_only_es.inp" = [{matcher="M037", tol=1.0E-05, ref=0.941247E+00}] +"h2o_lri02_es_and_gs.inp" = [{matcher="M037", tol=3.0E-05, ref=0.942152E+00}] +"h2o_hfxlr.inp" = [{matcher="M037", tol=2.0E-05, ref=0.216753E+00}] +"h2o_t01.inp" = [{matcher="M037", tol=2.0E-05, ref=0.247964E+00}] +"h2o_t02.inp" = [{matcher="M037", tol=2.0E-05, ref=0.236972E+00}] +#EOF diff --git a/tests/QS/regtest-tddfpt-prop/TEST_FILES b/tests/QS/regtest-tddfpt-prop/TEST_FILES.toml similarity index 55% rename from tests/QS/regtest-tddfpt-prop/TEST_FILES rename to tests/QS/regtest-tddfpt-prop/TEST_FILES.toml index e0fd4e3e2c..352a93ef01 100644 --- a/tests/QS/regtest-tddfpt-prop/TEST_FILES +++ b/tests/QS/regtest-tddfpt-prop/TEST_FILES.toml @@ -5,7 +5,7 @@ # 123 compares the checksum for exciton descriptors # for details see cp2k/tools/do_regtest # -h2o_f01.inp 1 1.0E-11 -17.14073254422469 -h2o_f02.inp 1 1.0E-11 -17.14073254422469 -h2o_exciton_descriptors.inp 123 1.0E-04 1.8936 +"h2o_f01.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.14073254422469}] +"h2o_f02.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.14073254422469}] +"h2o_exciton_descriptors.inp" = [{matcher="M123", tol=1.0E-04, ref=1.8936}] #EOF diff --git a/tests/QS/regtest-tddfpt-soc/TEST_FILES b/tests/QS/regtest-tddfpt-soc/TEST_FILES.toml similarity index 66% rename from tests/QS/regtest-tddfpt-soc/TEST_FILES rename to tests/QS/regtest-tddfpt-soc/TEST_FILES.toml index 41f88080d7..3c1a24acf0 100644 --- a/tests/QS/regtest-tddfpt-soc/TEST_FILES +++ b/tests/QS/regtest-tddfpt-soc/TEST_FILES.toml @@ -9,9 +9,9 @@ ## regtest-Ne-S.inp 104 4.0E-06 45.3245164440 ## regtest-Ne-PPs-GAPW.inp 105 1.0E-05 148.205584 # NEW TEST RESULTS please recheck -regtest-Ar-S.inp 104 4.0E-06 20.8315290764 -regtest-Ar-T.inp 104 4.0E-06 20.8315290764 -regtest-Ne-S.inp 104 4.0E-06 45.2284637224 -regtest-Ne-PPs-GAPW.inp 105 1.0E-05 148.045212 +"regtest-Ar-S.inp" = [{matcher="M104", tol=4.0E-06, ref=20.8315290764}] +"regtest-Ar-T.inp" = [{matcher="M104", tol=4.0E-06, ref=20.8315290764}] +"regtest-Ne-S.inp" = [{matcher="M104", tol=4.0E-06, ref=45.2284637224}] +"regtest-Ne-PPs-GAPW.inp" = [{matcher="M105", tol=1.0E-05, ref=148.045212}] #regtest-Ne-PPs-GPW.inp 105 1.0E-01 92.832116 #EOF diff --git a/tests/QS/regtest-tddfpt-static/TEST_FILES b/tests/QS/regtest-tddfpt-static/TEST_FILES deleted file mode 100644 index ba05c28067..0000000000 --- a/tests/QS/regtest-tddfpt-static/TEST_FILES +++ /dev/null @@ -1,7 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -CH3_tddfpt_smeared_occ.inp 37 1.0E-05 0.490948E+00 -#EOF diff --git a/tests/QS/regtest-wfn-restart/TEST_FILES b/tests/QS/regtest-tddfpt-static/TEST_FILES.toml similarity index 75% rename from tests/QS/regtest-wfn-restart/TEST_FILES rename to tests/QS/regtest-tddfpt-static/TEST_FILES.toml index 6176607e11..a174ea107d 100644 --- a/tests/QS/regtest-wfn-restart/TEST_FILES +++ b/tests/QS/regtest-tddfpt-static/TEST_FILES.toml @@ -3,5 +3,5 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-wfn-restart-check.inp 1 8e-14 -17.152160148865224 +"CH3_tddfpt_smeared_occ.inp" = [{matcher="M037", tol=1.0E-05, ref=0.490948E+00}] #EOF diff --git a/tests/QS/regtest-tddfpt-stda/TEST_FILES b/tests/QS/regtest-tddfpt-stda/TEST_FILES deleted file mode 100644 index 629c7abeb2..0000000000 --- a/tests/QS/regtest-tddfpt-stda/TEST_FILES +++ /dev/null @@ -1,22 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -CH2O_tddfpt_stda-s-1.inp 37 1.0E-05 0.349885E+00 -CH2Oplus_tddfpt_stda-lsd.inp 37 1.0E-05 0.212147E+00 -CH2O_tddfpt_stda-pbe-s.inp 37 1.0E-05 0.125452E+00 -CH2O_tddfpt_stda-pbe-s_doexchange.inp 37 1.0E-05 0.155105E+00 -CH2O_tddfpt_stda-xtb-s.inp 37 1.0E-05 0.150482E+00 -CH2O_stda-xtb-s.inp 37 1.0E-05 0.779158E-01 -CH2O_stda-dip.inp 37 1.0E-05 0.779158E-01 -H2O_tddfpt_stda-pbe-s.inp 37 1.0E-05 0.599658E+00 -H2Oplus_tddfpt_stda-pbe-lsd.inp 37 1.0E-05 0.463329E+00 -H2O_tddfpt_stda-pbe-t.inp 37 1.0E-05 0.595565E+00 -H2O_tddfpt_stda-pbe0-s.inp 37 1.0E-05 0.637391E+00 -H2O_tddfpt_stda-pbe0-t.inp 37 1.0E-05 0.633489E+00 -H2O_tddfpt_stda-s-1.inp 37 1.0E-05 0.173021E+00 -NO_tddfpt_stda-s-1.inp 37 1.0E-05 0.375613E+00 -water_xTB.inp 37 2.0E-05 0.125917E+00 -water_xTBi_NTO.inp 37 2.0E-05 0.125917E+00 -#EOF diff --git a/tests/QS/regtest-tddfpt-stda/TEST_FILES.toml b/tests/QS/regtest-tddfpt-stda/TEST_FILES.toml new file mode 100644 index 0000000000..68b1d6b1dc --- /dev/null +++ b/tests/QS/regtest-tddfpt-stda/TEST_FILES.toml @@ -0,0 +1,22 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"CH2O_tddfpt_stda-s-1.inp" = [{matcher="M037", tol=1.0E-05, ref=0.349885E+00}] +"CH2Oplus_tddfpt_stda-lsd.inp" = [{matcher="M037", tol=1.0E-05, ref=0.212147E+00}] +"CH2O_tddfpt_stda-pbe-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.125452E+00}] +"CH2O_tddfpt_stda-pbe-s_doexchange.inp" = [{matcher="M037", tol=1.0E-05, ref=0.155105E+00}] +"CH2O_tddfpt_stda-xtb-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.150482E+00}] +"CH2O_stda-xtb-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.779158E-01}] +"CH2O_stda-dip.inp" = [{matcher="M037", tol=1.0E-05, ref=0.779158E-01}] +"H2O_tddfpt_stda-pbe-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.599658E+00}] +"H2Oplus_tddfpt_stda-pbe-lsd.inp" = [{matcher="M037", tol=1.0E-05, ref=0.463329E+00}] +"H2O_tddfpt_stda-pbe-t.inp" = [{matcher="M037", tol=1.0E-05, ref=0.595565E+00}] +"H2O_tddfpt_stda-pbe0-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.637391E+00}] +"H2O_tddfpt_stda-pbe0-t.inp" = [{matcher="M037", tol=1.0E-05, ref=0.633489E+00}] +"H2O_tddfpt_stda-s-1.inp" = [{matcher="M037", tol=1.0E-05, ref=0.173021E+00}] +"NO_tddfpt_stda-s-1.inp" = [{matcher="M037", tol=1.0E-05, ref=0.375613E+00}] +"water_xTB.inp" = [{matcher="M037", tol=2.0E-05, ref=0.125917E+00}] +"water_xTBi_NTO.inp" = [{matcher="M037", tol=2.0E-05, ref=0.125917E+00}] +#EOF diff --git a/tests/QS/regtest-tddfpt/TEST_FILES b/tests/QS/regtest-tddfpt/TEST_FILES deleted file mode 100644 index 424c77057d..0000000000 --- a/tests/QS/regtest-tddfpt/TEST_FILES +++ /dev/null @@ -1,21 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -H2O_tddfpt-s-1.inp 37 4.0E-06 0.600232E+00 -H2O_tddfpt-t-1.inp 37 4.0E-06 0.289055E+00 -NO_tddfpt-s-1.inp 37 4.0E-06 0.319837E+00 -NO_tddfpt-t-1.inp 37 2.0E-04 0.324319E+00 -H2O_tddfpt-s-2.inp 37 4.0E-06 0.543390E+00 -H2O_tddfpt-t-2.inp 37 4.0E-06 0.548605E+00 -NO_tddfpt-t-2.inp 37 4.0E-06 0.340342E+00 -H2O_tddfpt-s-3.inp 37 4.0E-06 0.543390E+00 -H2O_tddfpt-t-3.inp 37 4.0E-06 0.579030E+00 -NO_tddfpt-s-3.inp 37 4.0E-06 0.326331E+00 -NO_tddfpt-t-3.inp 37 4.0E-06 0.340342E+00 -H2O_tddfpt_NTO.inp 37 4.0E-06 0.542432E+00 -H2O_tddfpt_NTO_slist.inp 37 4.0E-06 0.542432E+00 -H2O_tddfpt_NTO_restart.inp 37 4.0E-06 0.542432E+00 -# -#EOF diff --git a/tests/QS/regtest-tddfpt/TEST_FILES.toml b/tests/QS/regtest-tddfpt/TEST_FILES.toml new file mode 100644 index 0000000000..33a26a0a37 --- /dev/null +++ b/tests/QS/regtest-tddfpt/TEST_FILES.toml @@ -0,0 +1,21 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O_tddfpt-s-1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.600232E+00}] +"H2O_tddfpt-t-1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.289055E+00}] +"NO_tddfpt-s-1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.319837E+00}] +"NO_tddfpt-t-1.inp" = [{matcher="M037", tol=2.0E-04, ref=0.324319E+00}] +"H2O_tddfpt-s-2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.543390E+00}] +"H2O_tddfpt-t-2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.548605E+00}] +"NO_tddfpt-t-2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.340342E+00}] +"H2O_tddfpt-s-3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.543390E+00}] +"H2O_tddfpt-t-3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.579030E+00}] +"NO_tddfpt-s-3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.326331E+00}] +"NO_tddfpt-t-3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.340342E+00}] +"H2O_tddfpt_NTO.inp" = [{matcher="M037", tol=4.0E-06, ref=0.542432E+00}] +"H2O_tddfpt_NTO_slist.inp" = [{matcher="M037", tol=4.0E-06, ref=0.542432E+00}] +"H2O_tddfpt_NTO_restart.inp" = [{matcher="M037", tol=4.0E-06, ref=0.542432E+00}] +# +#EOF diff --git a/tests/QS/regtest-tipscan/TEST_FILES b/tests/QS/regtest-tipscan/TEST_FILES deleted file mode 100644 index 3a5267fda6..0000000000 --- a/tests/QS/regtest-tipscan/TEST_FILES +++ /dev/null @@ -1 +0,0 @@ -benzene.inp 1 1.0E-12 0.000000000000000 diff --git a/tests/QS/regtest-tipscan/TEST_FILES.toml b/tests/QS/regtest-tipscan/TEST_FILES.toml new file mode 100644 index 0000000000..4fab930a56 --- /dev/null +++ b/tests/QS/regtest-tipscan/TEST_FILES.toml @@ -0,0 +1 @@ +"benzene.inp" = [{matcher="M001", tol=1.0E-12, ref=0.000000000000000}] diff --git a/tests/QS/regtest-trexio-2/TEST_FILES b/tests/QS/regtest-trexio-2/TEST_FILES.toml similarity index 61% rename from tests/QS/regtest-trexio-2/TEST_FILES rename to tests/QS/regtest-trexio-2/TEST_FILES.toml index bea4703443..d4749779bc 100644 --- a/tests/QS/regtest-trexio-2/TEST_FILES +++ b/tests/QS/regtest-trexio-2/TEST_FILES.toml @@ -1,6 +1,6 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -Ne_ecp_rks_cartesian.inp 0 -Ne_ecp_rks_filename.inp 0 +"Ne_ecp_rks_cartesian.inp" = [] +"Ne_ecp_rks_filename.inp" = [] #EOF diff --git a/tests/QS/regtest-trexio/TEST_FILES b/tests/QS/regtest-trexio/TEST_FILES.toml similarity index 61% rename from tests/QS/regtest-trexio/TEST_FILES rename to tests/QS/regtest-trexio/TEST_FILES.toml index cb8d105b63..8b60e7538f 100644 --- a/tests/QS/regtest-trexio/TEST_FILES +++ b/tests/QS/regtest-trexio/TEST_FILES.toml @@ -1,6 +1,6 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -diamond_kp_rks.inp 0 -h2o_pbc_uks_cart.inp 0 +"diamond_kp_rks.inp" = [] +"h2o_pbc_uks_cart.inp" = [] #EOF diff --git a/tests/QS/regtest-wfn-restart/TEST_FILES.toml b/tests/QS/regtest-wfn-restart/TEST_FILES.toml new file mode 100644 index 0000000000..78ea91c004 --- /dev/null +++ b/tests/QS/regtest-wfn-restart/TEST_FILES.toml @@ -0,0 +1,7 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O-wfn-restart-check.inp" = [{matcher="M001", tol=8e-14, ref=-17.152160148865224}] +#EOF diff --git a/tests/QS/regtest-xastdp/TEST_FILES b/tests/QS/regtest-xastdp/TEST_FILES deleted file mode 100644 index 80432f8082..0000000000 --- a/tests/QS/regtest-xastdp/TEST_FILES +++ /dev/null @@ -1,33 +0,0 @@ -#Testing the XAS_TDP method and the keyword combinations it involves -#Checking that the user can spefify his own RI_XAS basis set + simple LDA -He-LDA-extRI_XAS.inp 88 1e-07 25.875010 -#Checking that the searched excitation energies can be defined by a range -Ne-LDA-e_range.inp 88 1e-08 829.640328 -#Checking full TDDFT and simple hybrid functional -H2O-B3LYP-full.inp 88 1e-08 519.822873 -#Checking the ability to restart for PDOS and CUBES -H2O-B3LYP-full-restart.inp 0 -#Checking the projection over MOs in RTP/EMD. This also include projection on excitated stated prediced in xas_tdp -H2O-projection-mo.inp 0 -H2O-projection-mo-emd.inp 0 -#Checking that 2 atoms of different kinds can be excited -CO-PBE0.inp 88 1e-08 519.471902 -#Checking the non-zero RI_REGION for better density projection -C2H2-PBE-ri_region.inp 88 1e-08 269.849841 -#Checking the iterative OT solver -H2O-32-ot_solver.inp 88 1e-07 500.422869 -#Checking truncated and shortrange operators for exchange in PBCs -#as well as the use of RI metrics for screening -Ne-pbc-truncated.inp 88 1e-08 890.773794 -Ne-pbc-truncated-tc_metric.inp 88 1e-06 890.780820 -Ne-pbc-shortrange.inp 88 1e-08 890.608044 -Ne-pbc-shortrange-sr_metric.inp 88 1e-08 890.609224 -Ne-pbc-shortrange-ovlp_metric.inp 88 1e-08 890.615305 -#Checking the use of pseudo-potential and ADMM -SiH4-PBE0-admm-pseudo.inp 88 1e-08 146.185955 -#Checking open-shell calculation with non-singlet ground state -CH3-PBE-uks.inp 88 1e-06 265.242788 -#Checking singlet, triplet, spin-conserving, spin-flip and SOC -Ar-HF-2p-SOC-rcs.inp 88 1e-08 261.349222 -Ar-HF-2p-SOC-os.inp 88 1e-08 261.347679 -#EOF diff --git a/tests/QS/regtest-xastdp/TEST_FILES.toml b/tests/QS/regtest-xastdp/TEST_FILES.toml new file mode 100644 index 0000000000..8b9c0f607f --- /dev/null +++ b/tests/QS/regtest-xastdp/TEST_FILES.toml @@ -0,0 +1,33 @@ +#Testing the XAS_TDP method and the keyword combinations it involves +#Checking that the user can spefify his own RI_XAS basis set + simple LDA +"He-LDA-extRI_XAS.inp" = [{matcher="M088", tol=1e-07, ref=25.875010}] +#Checking that the searched excitation energies can be defined by a range +"Ne-LDA-e_range.inp" = [{matcher="M088", tol=1e-08, ref=829.640328}] +#Checking full TDDFT and simple hybrid functional +"H2O-B3LYP-full.inp" = [{matcher="M088", tol=1e-08, ref=519.822873}] +#Checking the ability to restart for PDOS and CUBES +"H2O-B3LYP-full-restart.inp" = [] +#Checking the projection over MOs in RTP/EMD. This also include projection on excitated stated prediced in xas_tdp +"H2O-projection-mo.inp" = [] +"H2O-projection-mo-emd.inp" = [] +#Checking that 2 atoms of different kinds can be excited +"CO-PBE0.inp" = [{matcher="M088", tol=1e-08, ref=519.471902}] +#Checking the non-zero RI_REGION for better density projection +"C2H2-PBE-ri_region.inp" = [{matcher="M088", tol=1e-08, ref=269.849841}] +#Checking the iterative OT solver +"H2O-32-ot_solver.inp" = [{matcher="M088", tol=1e-07, ref=500.422869}] +#Checking truncated and shortrange operators for exchange in PBCs +#as well as the use of RI metrics for screening +"Ne-pbc-truncated.inp" = [{matcher="M088", tol=1e-08, ref=890.773794}] +"Ne-pbc-truncated-tc_metric.inp" = [{matcher="M088", tol=1e-06, ref=890.780820}] +"Ne-pbc-shortrange.inp" = [{matcher="M088", tol=1e-08, ref=890.608044}] +"Ne-pbc-shortrange-sr_metric.inp" = [{matcher="M088", tol=1e-08, ref=890.609224}] +"Ne-pbc-shortrange-ovlp_metric.inp" = [{matcher="M088", tol=1e-08, ref=890.615305}] +#Checking the use of pseudo-potential and ADMM +"SiH4-PBE0-admm-pseudo.inp" = [{matcher="M088", tol=1e-08, ref=146.185955}] +#Checking open-shell calculation with non-singlet ground state +"CH3-PBE-uks.inp" = [{matcher="M088", tol=1e-06, ref=265.242788}] +#Checking singlet, triplet, spin-conserving, spin-flip and SOC +"Ar-HF-2p-SOC-rcs.inp" = [{matcher="M088", tol=1e-08, ref=261.349222}] +"Ar-HF-2p-SOC-os.inp" = [{matcher="M088", tol=1e-08, ref=261.347679}] +#EOF diff --git a/tests/QS/regtest-xc/TEST_FILES b/tests/QS/regtest-xc/TEST_FILES deleted file mode 100644 index 09737b0729..0000000000 --- a/tests/QS/regtest-xc/TEST_FILES +++ /dev/null @@ -1,19 +0,0 @@ -# The regtests of PBE and PBEsol exchange-correlation functionals -# ensure the correct energies and analytical forces. -1He_PBE.inp 35 1.0E-14 -2.892132544940 -1He_PBEsol.inp 35 1.0E-14 -2.857059742372 -1He_PBE0.inp 35 1.0E-14 -2.894541926125 -1He_PBEsol0.inp 35 1.0E-14 -2.870771313275 -3He_PBE.inp 35 1.0E-14 -1.898978064584 -3He_PBEsol.inp 35 1.0E-14 -1.865368393941 -3He_PBE0.inp 35 1.0E-14 -1.898189558770 -3He_PBEsol0.inp 35 1.0E-14 -1.874085008704 -1Ne_PBE.inp 35 1.0E-14 -128.831202892088 -1Ne_PBEsol.inp 35 1.0E-14 -128.492082107564 -1Ne_PBE0.inp 35 1.0E-14 -128.83604144442799 -1Ne_PBEsol0.inp 35 1.0E-14 -128.59698144628001 -1H2_PBE.inp 1 3e-13 -1.15888443195058 -3H2_PBE.inp 1 8e-13 -0.79527067237622 -1H2_PBEsol.inp 1 3e-13 -1.14060061541955 -3H2_PBEsol.inp 1 5e-13 -0.77570074529878 -#EOF diff --git a/tests/QS/regtest-xc/TEST_FILES.toml b/tests/QS/regtest-xc/TEST_FILES.toml new file mode 100644 index 0000000000..a4d34619a4 --- /dev/null +++ b/tests/QS/regtest-xc/TEST_FILES.toml @@ -0,0 +1,19 @@ +# The regtests of PBE and PBEsol exchange-correlation functionals +# ensure the correct energies and analytical forces. +"1He_PBE.inp" = [{matcher="M035", tol=1.0E-14, ref=-2.892132544940}] +"1He_PBEsol.inp" = [{matcher="M035", tol=1.0E-14, ref=-2.857059742372}] +"1He_PBE0.inp" = [{matcher="M035", tol=1.0E-14, ref=-2.894541926125}] +"1He_PBEsol0.inp" = [{matcher="M035", tol=1.0E-14, ref=-2.870771313275}] +"3He_PBE.inp" = [{matcher="M035", tol=1.0E-14, ref=-1.898978064584}] +"3He_PBEsol.inp" = [{matcher="M035", tol=1.0E-14, ref=-1.865368393941}] +"3He_PBE0.inp" = [{matcher="M035", tol=1.0E-14, ref=-1.898189558770}] +"3He_PBEsol0.inp" = [{matcher="M035", tol=1.0E-14, ref=-1.874085008704}] +"1Ne_PBE.inp" = [{matcher="M035", tol=1.0E-14, ref=-128.831202892088}] +"1Ne_PBEsol.inp" = [{matcher="M035", tol=1.0E-14, ref=-128.492082107564}] +"1Ne_PBE0.inp" = [{matcher="M035", tol=1.0E-14, ref=-128.83604144442799}] +"1Ne_PBEsol0.inp" = [{matcher="M035", tol=1.0E-14, ref=-128.59698144628001}] +"1H2_PBE.inp" = [{matcher="M001", tol=3e-13, ref=-1.15888443195058}] +"3H2_PBE.inp" = [{matcher="M001", tol=8e-13, ref=-0.79527067237622}] +"1H2_PBEsol.inp" = [{matcher="M001", tol=3e-13, ref=-1.14060061541955}] +"3H2_PBEsol.inp" = [{matcher="M001", tol=5e-13, ref=-0.77570074529878}] +#EOF diff --git a/tests/README.md b/tests/README.md index 304866f669..5ae765b42d 100644 --- a/tests/README.md +++ b/tests/README.md @@ -4,10 +4,10 @@ This directory contains input files for CP2K's tests and regression tests. Automatic test results are collected on [CP2K's dashboard](https://dashboard.cp2k.org) for different machines. For documentation on CP2K's input files, please refer to the -[Input Reference Manual](https://manual.cp2k.org/). +[Input Reference Manual](https://manual.cp2k.org/trunk/CP2K_INPUT.html). **Note:** the test names make common use of acronyms. For explanations, please refer to the -[Glossary of Acronyms and Abbreviations](https://www.cp2k.org/acronyms). +[Glossary of Acronyms and Abbreviations](../docs/acronyms.md). ## Regression Tests @@ -21,11 +21,23 @@ sets, low cutoffs, small EPS_DEFAULT, ... The test-suite is fully controlled by the following files: - [`TEST_DIRS`](TEST_DIRS) is a list of directories that contain tests. -- [`TEST_TYPES`](TEST_TYPES) defines test types. I.e. specifies which words should be grepped and - what field should be used in the numerical comparison. +- [`matchers.py`](matchers.py) implements the matchers that are executed after an input file was run + to check if the output matches expectations. -Additionally, each test-subdirectory contain `TEST_FILES`, which lists the input files that need to -be executed for the regression test. These files will be run in order. +Additionally, each test-subdirectory contain `TEST_FILES.toml`, which lists the input files that +should be run alongside with a list of matchers. Commonly each matcher takes a reference value and a +tolerance as input. + +Each regtests can list zero, one, or more matchers: + +``` +"wat_mode_sel.inp" = [] + +"Ar.inp" = [{matcher="M001", tol=3e-13, ref=-21.04944231395054}] + +"h2_gapw_2-2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12703481947359}, + {matcher="M092", tol=1e-8, ref=4.08763868}] +``` Some regression testing directories contain: diff --git a/tests/SE/regtest-2-1/TEST_FILES b/tests/SE/regtest-2-1/TEST_FILES deleted file mode 100644 index 643ca441bb..0000000000 --- a/tests/SE/regtest-2-1/TEST_FILES +++ /dev/null @@ -1,39 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -H2O-MNDO.inp 3 1.0E-14 -351.41062851273358 -c2h4.inp 3 1.0E-14 -311.78373390456750 -ch2o.inp 3 1.0E-14 -475.58698781898636 -ch4.inp 3 1.0E-14 -180.05471494670974 -ch4-restart.inp 3 1.0E-14 -180.05471494670982 -h2o.inp 3 1.0E-14 -348.56201315272006 -h2o_lsd.inp 3 1.0E-14 -348.56201315083575 -h2op.inp 3 1.0E-14 -325.35457974557710 -hcn.inp 3 1.0E-14 -346.49686119222844 -hf.inp 3 1.0E-14 -499.98506659307861 -nh4.inp 3 1.0E-14 -256.98965446201572 -st.inp 3 1.0E-14 -2068.33296097919174 -# test the initial adaptation to OT -ch4-ot.inp 3 1.0E-14 -180.05385433112914 -h2o_lsd-ot.inp 3 2e-14 -348.56201309940252 -# tests for high-spin ROKS -O-ROKS.inp 3 1.0E-14 -316.09951999999998 -O2-ROKS.inp 3 1.0E-14 -641.56947944509795 -NO2-ROKS.inp 3 1.0E-14 -746.41195758854042 -hf_z.inp 3 1.0E-14 -499.28113628477763 -h2o_meta.inp 2 1.0E-14 -0.127588615393E+02 -# PDG -H2O-PDDG.inp 3 1.0E-14 -327.87747718063764 -# PM6 -b2h6_pm6.inp 3 1.0E-14 -191.26932146375466 -ch2o_pm6.inp 3 1.0E-14 -440.23051289700749 -hcn_pm6.inp 3 1e-09 -314.52868313880822 -md.inp 11 1e-09 -233.39676101751502 -# d-orbitals analytical der -O2-ROKS-PM6.inp 3 1.0E-14 -580.14588779285589 -hcl.inp 3 1.0E-14 -279.22122951626676 -hcl_ot.inp 3 1E-12 -279.22471953343342 -hcl_z.inp 3 1.0E-14 -279.21403016786405 -#EOF diff --git a/tests/SE/regtest-2-1/TEST_FILES.toml b/tests/SE/regtest-2-1/TEST_FILES.toml new file mode 100644 index 0000000000..ce898aa218 --- /dev/null +++ b/tests/SE/regtest-2-1/TEST_FILES.toml @@ -0,0 +1,39 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O-MNDO.inp" = [{matcher="M003", tol=1.0E-14, ref=-351.41062851273358}] +"c2h4.inp" = [{matcher="M003", tol=1.0E-14, ref=-311.78373390456750}] +"ch2o.inp" = [{matcher="M003", tol=1.0E-14, ref=-475.58698781898636}] +"ch4.inp" = [{matcher="M003", tol=1.0E-14, ref=-180.05471494670974}] +"ch4-restart.inp" = [{matcher="M003", tol=1.0E-14, ref=-180.05471494670982}] +"h2o.inp" = [{matcher="M003", tol=1.0E-14, ref=-348.56201315272006}] +"h2o_lsd.inp" = [{matcher="M003", tol=1.0E-14, ref=-348.56201315083575}] +"h2op.inp" = [{matcher="M003", tol=1.0E-14, ref=-325.35457974557710}] +"hcn.inp" = [{matcher="M003", tol=1.0E-14, ref=-346.49686119222844}] +"hf.inp" = [{matcher="M003", tol=1.0E-14, ref=-499.98506659307861}] +"nh4.inp" = [{matcher="M003", tol=1.0E-14, ref=-256.98965446201572}] +"st.inp" = [{matcher="M003", tol=1.0E-14, ref=-2068.33296097919174}] +# test the initial adaptation to OT +"ch4-ot.inp" = [{matcher="M003", tol=1.0E-14, ref=-180.05385433112914}] +"h2o_lsd-ot.inp" = [{matcher="M003", tol=2e-14, ref=-348.56201309940252}] +# tests for high-spin ROKS +"O-ROKS.inp" = [{matcher="M003", tol=1.0E-14, ref=-316.09951999999998}] +"O2-ROKS.inp" = [{matcher="M003", tol=1.0E-14, ref=-641.56947944509795}] +"NO2-ROKS.inp" = [{matcher="M003", tol=1.0E-14, ref=-746.41195758854042}] +"hf_z.inp" = [{matcher="M003", tol=1.0E-14, ref=-499.28113628477763}] +"h2o_meta.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.127588615393E+02}] +# PDG +"H2O-PDDG.inp" = [{matcher="M003", tol=1.0E-14, ref=-327.87747718063764}] +# PM6 +"b2h6_pm6.inp" = [{matcher="M003", tol=1.0E-14, ref=-191.26932146375466}] +"ch2o_pm6.inp" = [{matcher="M003", tol=1.0E-14, ref=-440.23051289700749}] +"hcn_pm6.inp" = [{matcher="M003", tol=1e-09, ref=-314.52868313880822}] +"md.inp" = [{matcher="M011", tol=1e-09, ref=-233.39676101751502}] +# d-orbitals analytical der +"O2-ROKS-PM6.inp" = [{matcher="M003", tol=1.0E-14, ref=-580.14588779285589}] +"hcl.inp" = [{matcher="M003", tol=1.0E-14, ref=-279.22122951626676}] +"hcl_ot.inp" = [{matcher="M003", tol=1E-12, ref=-279.22471953343342}] +"hcl_z.inp" = [{matcher="M003", tol=1.0E-14, ref=-279.21403016786405}] +#EOF diff --git a/tests/SE/regtest-2-2/TEST_FILES b/tests/SE/regtest-2-2/TEST_FILES deleted file mode 100644 index b2179773a4..0000000000 --- a/tests/SE/regtest-2-2/TEST_FILES +++ /dev/null @@ -1,42 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# d-orbitals analytical der continued from regtest-2-1 -Pt-cis-2xpet3Cl2.inp 3 8e-14 -3116.62376488246764 -ZrF2-PM6.inp 3 4e-13 -986.05934590955474 -Hg_cat.inp 3 1.0E-14 -17.60873200000000 -Hg_dicat.inp 29 1.0E-14 679.86329923655944 -Hg_dicat2.inp 29 1.0E-14 679.86329923655944 -Hg_dicat3.inp 29 1.0E-14 679.86329923655944 -Fe2.inp 3 1.0E-14 -841.18110698087833 -FeC.inp 3 1.0E-14 -545.05816363206452 -FeH_1cat.inp 3 1.0E-14 -427.83088810217504 -FeH_7cat.inp 3 1.0E-14 -144.32569270051397 -FeH_8cat.inp 3 1.0E-14 -46.77363824958222 -FeH_9cat.inp 29 1.0E-14 11798.83943644446481 -Pt-cis-2xpet3Cl2-si.inp 3 3e-14 -3116.3314196834754 -Pt-cis-2xpet3Cl2-si-noc.inp 3 8e-14 -3116.62376488246764 -#covering all special core-core PM6 interactions -CH3Cl2.inp 3 1.0E-14 -675.24590158166950 -c2h5cl.inp 3 1e-14 -567.95662869040734 -sio2.inp 3 1.0E-14 -655.26147156431921 -#S=1 preconditioners -stp1.inp 3 1.0E-14 -1789.84713338782581 -stp2.inp 3 4e-14 -1866.8099996050064 -stp3.inp 3 1.0E-14 -1830.57737362865873 -stp4.inp 3 1.0E-14 -1855.59205973407825 -stp6.inp 3 1.0E-14 -1789.84713338782581 -#Reftraj standard XYZ -scan_zn_1w_cp2k.inp 3 4e-14 -282.31129947389360 -zn_1w_debug.inp 3 5e-12 -329.29454943704621 -#Jacobi diagonalization -H2O-32.inp 3 8e-13 -10178.11028409535720 -# Test for new option relax_multiplicity -O2-UKS-MNDO-relax_multip.inp 3 1.0E-14 -641.59778113983702 -# dispersion -2h2o_disp1.inp 3 1.0E-14 -649.05174548613479 -2h2o_disp2.inp 3 1.0E-14 -649.05174548613479 -2h2o_disp3.inp 3 1.0E-14 -649.14047694554415 -#EOF diff --git a/tests/SE/regtest-2-2/TEST_FILES.toml b/tests/SE/regtest-2-2/TEST_FILES.toml new file mode 100644 index 0000000000..e1a006a5ff --- /dev/null +++ b/tests/SE/regtest-2-2/TEST_FILES.toml @@ -0,0 +1,42 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# d-orbitals analytical der continued from regtest-2-1 +"Pt-cis-2xpet3Cl2.inp" = [{matcher="M003", tol=8e-14, ref=-3116.62376488246764}] +"ZrF2-PM6.inp" = [{matcher="M003", tol=4e-13, ref=-986.05934590955474}] +"Hg_cat.inp" = [{matcher="M003", tol=1.0E-14, ref=-17.60873200000000}] +"Hg_dicat.inp" = [{matcher="M029", tol=1.0E-14, ref=679.86329923655944}] +"Hg_dicat2.inp" = [{matcher="M029", tol=1.0E-14, ref=679.86329923655944}] +"Hg_dicat3.inp" = [{matcher="M029", tol=1.0E-14, ref=679.86329923655944}] +"Fe2.inp" = [{matcher="M003", tol=1.0E-14, ref=-841.18110698087833}] +"FeC.inp" = [{matcher="M003", tol=1.0E-14, ref=-545.05816363206452}] +"FeH_1cat.inp" = [{matcher="M003", tol=1.0E-14, ref=-427.83088810217504}] +"FeH_7cat.inp" = [{matcher="M003", tol=1.0E-14, ref=-144.32569270051397}] +"FeH_8cat.inp" = [{matcher="M003", tol=1.0E-14, ref=-46.77363824958222}] +"FeH_9cat.inp" = [{matcher="M029", tol=1.0E-14, ref=11798.83943644446481}] +"Pt-cis-2xpet3Cl2-si.inp" = [{matcher="M003", tol=3e-14, ref=-3116.3314196834754}] +"Pt-cis-2xpet3Cl2-si-noc.inp" = [{matcher="M003", tol=8e-14, ref=-3116.62376488246764}] +#covering all special core-core PM6 interactions +"CH3Cl2.inp" = [{matcher="M003", tol=1.0E-14, ref=-675.24590158166950}] +"c2h5cl.inp" = [{matcher="M003", tol=1e-14, ref=-567.95662869040734}] +"sio2.inp" = [{matcher="M003", tol=1.0E-14, ref=-655.26147156431921}] +#S=1 preconditioners +"stp1.inp" = [{matcher="M003", tol=1.0E-14, ref=-1789.84713338782581}] +"stp2.inp" = [{matcher="M003", tol=4e-14, ref=-1866.8099996050064}] +"stp3.inp" = [{matcher="M003", tol=1.0E-14, ref=-1830.57737362865873}] +"stp4.inp" = [{matcher="M003", tol=1.0E-14, ref=-1855.59205973407825}] +"stp6.inp" = [{matcher="M003", tol=1.0E-14, ref=-1789.84713338782581}] +#Reftraj standard XYZ +"scan_zn_1w_cp2k.inp" = [{matcher="M003", tol=4e-14, ref=-282.31129947389360}] +"zn_1w_debug.inp" = [{matcher="M003", tol=5e-12, ref=-329.29454943704621}] +#Jacobi diagonalization +"H2O-32.inp" = [{matcher="M003", tol=8e-13, ref=-10178.11028409535720}] +# Test for new option relax_multiplicity +"O2-UKS-MNDO-relax_multip.inp" = [{matcher="M003", tol=1.0E-14, ref=-641.59778113983702}] +# dispersion +"2h2o_disp1.inp" = [{matcher="M003", tol=1.0E-14, ref=-649.05174548613479}] +"2h2o_disp2.inp" = [{matcher="M003", tol=1.0E-14, ref=-649.05174548613479}] +"2h2o_disp3.inp" = [{matcher="M003", tol=1.0E-14, ref=-649.14047694554415}] +#EOF diff --git a/tests/SE/regtest-3-1/TEST_FILES b/tests/SE/regtest-3-1/TEST_FILES deleted file mode 100644 index 36193c0047..0000000000 --- a/tests/SE/regtest-3-1/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -H2O-MNDO-2.inp 3 1.0E-14 -351.42145109555821 -H-0.inp 11 1.0E-14 -0.319258384771667 -H2-0.inp 11 1.0E-14 -0.993280881213762 -H2.inp 11 1.0E-14 -0.037305167769230 -H2O-MNDO.inp 11 1.0E-14 -12.913048351744974 -#EOF diff --git a/tests/SE/regtest-3-1/TEST_FILES.toml b/tests/SE/regtest-3-1/TEST_FILES.toml new file mode 100644 index 0000000000..ef64e93b17 --- /dev/null +++ b/tests/SE/regtest-3-1/TEST_FILES.toml @@ -0,0 +1,11 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O-MNDO-2.inp" = [{matcher="M003", tol=1.0E-14, ref=-351.42145109555821}] +"H-0.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.319258384771667}] +"H2-0.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.993280881213762}] +"H2.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.037305167769230}] +"H2O-MNDO.inp" = [{matcher="M011", tol=1.0E-14, ref=-12.913048351744974}] +#EOF diff --git a/tests/SE/regtest-3-2/TEST_FILES b/tests/SE/regtest-3-2/TEST_FILES deleted file mode 100644 index 1ab600d884..0000000000 --- a/tests/SE/regtest-3-2/TEST_FILES +++ /dev/null @@ -1,13 +0,0 @@ -H2_check.inp 11 1.0E-14 -0.037115662799135 -O2.inp 11 1.0E-14 -23.350344185743410 -H2O-3.inp 11 3e-14 -23.374149178307782 -N3-rp_colvar.inp 11 2e-08 -270.21563443117373 -Periclase.inp 11 6e-06 -44.998481897026977 -Periclase_2.inp 11 6e-06 -42.8230822631 -# dumped KDSO -H2O-MNDO-KDSOd.inp 3 1.0E-14 -351.37908064005433 -LM-KSDO.inp 3 4e-14 -5270.2816931625184 -LM-KSDO-D.inp 3 6e-14 -5270.3771015808616 -# Multipole with NONE MAX_EXPANSION -SiO2.inp 3 1e-04 -2190.7548560169639 -#EOF diff --git a/tests/SE/regtest-3-2/TEST_FILES.toml b/tests/SE/regtest-3-2/TEST_FILES.toml new file mode 100644 index 0000000000..409ed8f5a4 --- /dev/null +++ b/tests/SE/regtest-3-2/TEST_FILES.toml @@ -0,0 +1,13 @@ +"H2_check.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.037115662799135}] +"O2.inp" = [{matcher="M011", tol=1.0E-14, ref=-23.350344185743410}] +"H2O-3.inp" = [{matcher="M011", tol=3e-14, ref=-23.374149178307782}] +"N3-rp_colvar.inp" = [{matcher="M011", tol=2e-08, ref=-270.21563443117373}] +"Periclase.inp" = [{matcher="M011", tol=6e-06, ref=-44.998481897026977}] +"Periclase_2.inp" = [{matcher="M011", tol=6e-06, ref=-42.8230822631}] +# dumped KDSO +"H2O-MNDO-KDSOd.inp" = [{matcher="M003", tol=1.0E-14, ref=-351.37908064005433}] +"LM-KSDO.inp" = [{matcher="M003", tol=4e-14, ref=-5270.2816931625184}] +"LM-KSDO-D.inp" = [{matcher="M003", tol=6e-14, ref=-5270.3771015808616}] +# Multipole with NONE MAX_EXPANSION +"SiO2.inp" = [{matcher="M003", tol=1e-04, ref=-2190.7548560169639}] +#EOF diff --git a/tests/SE/regtest-3-3/TEST_FILES b/tests/SE/regtest-3-3/TEST_FILES deleted file mode 100644 index 68b90c73b7..0000000000 --- a/tests/SE/regtest-3-3/TEST_FILES +++ /dev/null @@ -1,11 +0,0 @@ -# MD with wavefunction extrapolation methods -wfn_ex1.inp 3 5e-14 -636.12635377881054 -wfn_ex2.inp 3 3e-14 -636.12635360967624 -wfn_ex3.inp 3 3e-14 -636.12635356503336 -wfn_ex4.inp 3 3e-14 -636.12635359100534 -# EWALD with LSD -H2O-4.inp 3 4e-11 -636.04298707893065 -# NDDO Stress tensor -LiH.inp 31 1.0E-14 1.04528094398E+05 -# PERIODIC NDDO -#EOF diff --git a/tests/SE/regtest-3-3/TEST_FILES.toml b/tests/SE/regtest-3-3/TEST_FILES.toml new file mode 100644 index 0000000000..ce249a5560 --- /dev/null +++ b/tests/SE/regtest-3-3/TEST_FILES.toml @@ -0,0 +1,11 @@ +# MD with wavefunction extrapolation methods +"wfn_ex1.inp" = [{matcher="M003", tol=5e-14, ref=-636.12635377881054}] +"wfn_ex2.inp" = [{matcher="M003", tol=3e-14, ref=-636.12635360967624}] +"wfn_ex3.inp" = [{matcher="M003", tol=3e-14, ref=-636.12635356503336}] +"wfn_ex4.inp" = [{matcher="M003", tol=3e-14, ref=-636.12635359100534}] +# EWALD with LSD +"H2O-4.inp" = [{matcher="M003", tol=4e-11, ref=-636.04298707893065}] +# NDDO Stress tensor +"LiH.inp" = [{matcher="M031", tol=1.0E-14, ref=1.04528094398E+05}] +# PERIODIC NDDO +#EOF diff --git a/tests/SE/regtest-3-4/TEST_FILES b/tests/SE/regtest-3-4/TEST_FILES deleted file mode 100644 index 3cf93008c0..0000000000 --- a/tests/SE/regtest-3-4/TEST_FILES +++ /dev/null @@ -1,12 +0,0 @@ -SiO2_lr_quad.inp 11 4e-12 -80.527386668852159 -#XTL file -Al2O3.inp 11 1e-13 -202.45570379050173 -#angvel_tol -gly_noangvel.inp 2 1.0E-14 -0.496541901720E+02 -#extended cif test -Co_complex.inp 11 6e-11 -134.129933982423609 -#cv distance from path -N3_rp_md.inp 11 3e-8 -270.16556004958409 -N3_dp_md.inp 11 2e-08 -270.16569370885304 -N3_rp_dp_md.inp 11 2e-08 -270.165612978414 -#EOF diff --git a/tests/SE/regtest-3-4/TEST_FILES.toml b/tests/SE/regtest-3-4/TEST_FILES.toml new file mode 100644 index 0000000000..fa1910a1a5 --- /dev/null +++ b/tests/SE/regtest-3-4/TEST_FILES.toml @@ -0,0 +1,12 @@ +"SiO2_lr_quad.inp" = [{matcher="M011", tol=4e-12, ref=-80.527386668852159}] +#XTL file +"Al2O3.inp" = [{matcher="M011", tol=1e-13, ref=-202.45570379050173}] +#angvel_tol +"gly_noangvel.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.496541901720E+02}] +#extended cif test +"Co_complex.inp" = [{matcher="M011", tol=6e-11, ref=-134.129933982423609}] +#cv distance from path +"N3_rp_md.inp" = [{matcher="M011", tol=3e-8, ref=-270.16556004958409}] +"N3_dp_md.inp" = [{matcher="M011", tol=2e-08, ref=-270.16569370885304}] +"N3_rp_dp_md.inp" = [{matcher="M011", tol=2e-08, ref=-270.165612978414}] +#EOF diff --git a/tests/SE/regtest-4/TEST_FILES b/tests/SE/regtest-4/TEST_FILES deleted file mode 100644 index b213061055..0000000000 --- a/tests/SE/regtest-4/TEST_FILES +++ /dev/null @@ -1,18 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -#Ring Puckering Colvars -4ring1.inp 3 2e-09 -596.99320485403643 -4ring2.inp 3 2e-09 -596.9925372147834 -5ring1.inp 3 1E-13 -747.21035426294202 -5ring2.inp 3 1E-13 -747.21035426294202 -5ring3.inp 3 1E-13 -747.20965558443368 -6ring1.inp 3 1E-13 -896.90110401259108 -6ring2.inp 3 2e-14 -896.90118006226942 -6ring3.inp 3 1.0E-14 -896.90058084917575 -6ring4.inp 3 5e-13 -896.90057395779081 -6ring5.inp 3 5e-09 -896.90289382793958 -#EOF diff --git a/tests/SE/regtest-4/TEST_FILES.toml b/tests/SE/regtest-4/TEST_FILES.toml new file mode 100644 index 0000000000..17cf1651e4 --- /dev/null +++ b/tests/SE/regtest-4/TEST_FILES.toml @@ -0,0 +1,18 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +#Ring Puckering Colvars +"4ring1.inp" = [{matcher="M003", tol=2e-09, ref=-596.99320485403643}] +"4ring2.inp" = [{matcher="M003", tol=2e-09, ref=-596.9925372147834}] +"5ring1.inp" = [{matcher="M003", tol=1E-13, ref=-747.21035426294202}] +"5ring2.inp" = [{matcher="M003", tol=1E-13, ref=-747.21035426294202}] +"5ring3.inp" = [{matcher="M003", tol=1E-13, ref=-747.20965558443368}] +"6ring1.inp" = [{matcher="M003", tol=1E-13, ref=-896.90110401259108}] +"6ring2.inp" = [{matcher="M003", tol=2e-14, ref=-896.90118006226942}] +"6ring3.inp" = [{matcher="M003", tol=1.0E-14, ref=-896.90058084917575}] +"6ring4.inp" = [{matcher="M003", tol=5e-13, ref=-896.90057395779081}] +"6ring5.inp" = [{matcher="M003", tol=5e-09, ref=-896.90289382793958}] +#EOF diff --git a/tests/SE/regtest/TEST_FILES b/tests/SE/regtest/TEST_FILES deleted file mode 100644 index 4802e376a0..0000000000 --- a/tests/SE/regtest/TEST_FILES +++ /dev/null @@ -1,58 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -H2O-MNDO.inp 3 1.0E-14 -351.41062851273358 -c2h4.inp 3 1.0E-14 -311.78373390456750 -ch2o.inp 3 1.0E-14 -475.58698781898693 -ch4.inp 3 1.0E-14 -180.05471494670974 -ch4-restart.inp 3 1.0E-14 -180.05471494670982 -h2o.inp 3 1.0E-14 -348.56201315272017 -h2o_lsd.inp 3 1.0E-14 -348.56201315083575 -h2op.inp 3 1.0E-14 -325.35457974557710 -hcn.inp 3 1.0E-14 -346.49686119222844 -hf.inp 3 1.0E-14 -499.98506659307856 -nh4.inp 3 1.0E-14 -256.98965446201606 -st.inp 3 6e-11 -2068.3329609679545 -# test the initial adaptation to OT -ch4-ot.inp 3 1.0E-14 -180.05385433112914 -h2o_lsd-ot.inp 3 2e-14 -348.56201309940241 -# tests for high-spin ROKS -O-ROKS.inp 3 1.0E-14 -316.09951999999998 -O2-ROKS.inp 3 1.0E-14 -641.56947944509795 -NO2-ROKS.inp 3 2e-14 -746.41195754911917 -#RM1 Model -c2h4_rm1.inp 3 1.0E-14 -306.76506723638988 -h2op_2.inp 3 2e-10 -329.25843415861925 -h2po4.inp 3 1e-11 -2630.34613336826851 -geom.inp 3 3e-14 -5484.9811538371541 -b2h6_pm6.inp 3 2e-14 -191.26932146375466 -ch2o_pm6.inp 3 1.0E-14 -440.23051289700749 -hcn_pm6.inp 3 1e-09 -314.52868313880845 -# MNDOd (non-d element) -H2O-MNDOD.inp 3 1.0E-14 -351.41062850631869 -hcl.inp 3 1.0E-14 -277.98253318495540 -brcl.inp 3 9e-12 -421.70439235613492 -sih_x.inp 3 1.0E-14 -96.26092844300443 -sih_y.inp 3 1.0E-14 -96.26092844300442 -tio.inp 3 1.0E-14 -349.24954119989451 -# Test printing of sparse matrices without headers -tio_noheader.inp 3 1.0E-14 -349.24954119989451 -# integrals in-core -H2O-MNDO-si.inp 3 1.0E-14 -351.41062850810090 -H2O-MNDO-si-nc.inp 3 1.0E-14 -351.41062851273358 -# GKS INTEGRALS -h2o_gks.inp 3 1.0E-14 -312.50238362395930 -h2o_gks_p.inp 3 9e-14 -312.50255232278641 -# GKS INTEGRALS + EWALD -h2o_gks_e.inp 3 9e-14 -312.28506268669480 -# ewald with a molecular topology defined -ice-ewald-mol.inp 3 1.0E-14 -2502.02061965270150 -ice-ewald-nomol.inp 3 1.0E-14 -2502.02061965270195 -ice-ewald-r_cut.inp 3 1.0E-14 -2502.01852258319195 -# Atprop energy -dimer_atprop.inp 3 2e-13 -697.08211512090054 -# VIBANALYSIS -h2o_vib.inp 8 8.0E-06 1922.908914 -#EOF diff --git a/tests/SE/regtest/TEST_FILES.toml b/tests/SE/regtest/TEST_FILES.toml new file mode 100644 index 0000000000..cfd667672e --- /dev/null +++ b/tests/SE/regtest/TEST_FILES.toml @@ -0,0 +1,58 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O-MNDO.inp" = [{matcher="M003", tol=1.0E-14, ref=-351.41062851273358}] +"c2h4.inp" = [{matcher="M003", tol=1.0E-14, ref=-311.78373390456750}] +"ch2o.inp" = [{matcher="M003", tol=1.0E-14, ref=-475.58698781898693}] +"ch4.inp" = [{matcher="M003", tol=1.0E-14, ref=-180.05471494670974}] +"ch4-restart.inp" = [{matcher="M003", tol=1.0E-14, ref=-180.05471494670982}] +"h2o.inp" = [{matcher="M003", tol=1.0E-14, ref=-348.56201315272017}] +"h2o_lsd.inp" = [{matcher="M003", tol=1.0E-14, ref=-348.56201315083575}] +"h2op.inp" = [{matcher="M003", tol=1.0E-14, ref=-325.35457974557710}] +"hcn.inp" = [{matcher="M003", tol=1.0E-14, ref=-346.49686119222844}] +"hf.inp" = [{matcher="M003", tol=1.0E-14, ref=-499.98506659307856}] +"nh4.inp" = [{matcher="M003", tol=1.0E-14, ref=-256.98965446201606}] +"st.inp" = [{matcher="M003", tol=6e-11, ref=-2068.3329609679545}] +# test the initial adaptation to OT +"ch4-ot.inp" = [{matcher="M003", tol=1.0E-14, ref=-180.05385433112914}] +"h2o_lsd-ot.inp" = [{matcher="M003", tol=2e-14, ref=-348.56201309940241}] +# tests for high-spin ROKS +"O-ROKS.inp" = [{matcher="M003", tol=1.0E-14, ref=-316.09951999999998}] +"O2-ROKS.inp" = [{matcher="M003", tol=1.0E-14, ref=-641.56947944509795}] +"NO2-ROKS.inp" = [{matcher="M003", tol=2e-14, ref=-746.41195754911917}] +#RM1 Model +"c2h4_rm1.inp" = [{matcher="M003", tol=1.0E-14, ref=-306.76506723638988}] +"h2op_2.inp" = [{matcher="M003", tol=2e-10, ref=-329.25843415861925}] +"h2po4.inp" = [{matcher="M003", tol=1e-11, ref=-2630.34613336826851}] +"geom.inp" = [{matcher="M003", tol=3e-14, ref=-5484.9811538371541}] +"b2h6_pm6.inp" = [{matcher="M003", tol=2e-14, ref=-191.26932146375466}] +"ch2o_pm6.inp" = [{matcher="M003", tol=1.0E-14, ref=-440.23051289700749}] +"hcn_pm6.inp" = [{matcher="M003", tol=1e-09, ref=-314.52868313880845}] +# MNDOd (non-d element) +"H2O-MNDOD.inp" = [{matcher="M003", tol=1.0E-14, ref=-351.41062850631869}] +"hcl.inp" = [{matcher="M003", tol=1.0E-14, ref=-277.98253318495540}] +"brcl.inp" = [{matcher="M003", tol=9e-12, ref=-421.70439235613492}] +"sih_x.inp" = [{matcher="M003", tol=1.0E-14, ref=-96.26092844300443}] +"sih_y.inp" = [{matcher="M003", tol=1.0E-14, ref=-96.26092844300442}] +"tio.inp" = [{matcher="M003", tol=1.0E-14, ref=-349.24954119989451}] +# Test printing of sparse matrices without headers +"tio_noheader.inp" = [{matcher="M003", tol=1.0E-14, ref=-349.24954119989451}] +# integrals in-core +"H2O-MNDO-si.inp" = [{matcher="M003", tol=1.0E-14, ref=-351.41062850810090}] +"H2O-MNDO-si-nc.inp" = [{matcher="M003", tol=1.0E-14, ref=-351.41062851273358}] +# GKS INTEGRALS +"h2o_gks.inp" = [{matcher="M003", tol=1.0E-14, ref=-312.50238362395930}] +"h2o_gks_p.inp" = [{matcher="M003", tol=9e-14, ref=-312.50255232278641}] +# GKS INTEGRALS + EWALD +"h2o_gks_e.inp" = [{matcher="M003", tol=9e-14, ref=-312.28506268669480}] +# ewald with a molecular topology defined +"ice-ewald-mol.inp" = [{matcher="M003", tol=1.0E-14, ref=-2502.02061965270150}] +"ice-ewald-nomol.inp" = [{matcher="M003", tol=1.0E-14, ref=-2502.02061965270195}] +"ice-ewald-r_cut.inp" = [{matcher="M003", tol=1.0E-14, ref=-2502.01852258319195}] +# Atprop energy +"dimer_atprop.inp" = [{matcher="M003", tol=2e-13, ref=-697.08211512090054}] +# VIBANALYSIS +"h2o_vib.inp" = [{matcher="M008", tol=8.0E-06, ref=1922.908914}] +#EOF diff --git a/tests/SIRIUS/regtest-1/TEST_FILES b/tests/SIRIUS/regtest-1/TEST_FILES deleted file mode 100644 index f04046506f..0000000000 --- a/tests/SIRIUS/regtest-1/TEST_FILES +++ /dev/null @@ -1,20 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -# Sirius will run in serial and parallel with or without cuda -# -# testing global tree creation using single exact potential, the deterministic random number generator -# with the standard move types, check i -# fully test non colinear magnetism with spin orbit coupling -Au.inp 85 1.0E-5 -147.225566702788200 -Fe.inp 85 1.0E-5 -253.637351928254105 -Fe_dos.inp 85 1.0E-5 -253.637351928254105 -He-full-potential.inp 85 2.0E-5 -2.835107805775919 -SrVO.inp 85 1.0E-5 -156.376729575050433 -LiF.inp 85 1.0E-5 -36.658529490345153 -N2.inp 85 1.0E-9 -16.572137677057988 -Fe-upf.inp 85 1.0E-5 -324.543162362195346 -#EOF diff --git a/tests/SIRIUS/regtest-1/TEST_FILES.toml b/tests/SIRIUS/regtest-1/TEST_FILES.toml new file mode 100644 index 0000000000..005f718784 --- /dev/null +++ b/tests/SIRIUS/regtest-1/TEST_FILES.toml @@ -0,0 +1,20 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +# Sirius will run in serial and parallel with or without cuda +# +# testing global tree creation using single exact potential, the deterministic random number generator +# with the standard move types, check i +# fully test non colinear magnetism with spin orbit coupling +"Au.inp" = [{matcher="M085", tol=1.0E-5, ref=-147.225566702788200}] +"Fe.inp" = [{matcher="M085", tol=1.0E-5, ref=-253.637351928254105}] +"Fe_dos.inp" = [{matcher="M085", tol=1.0E-5, ref=-253.637351928254105}] +"He-full-potential.inp" = [{matcher="M085", tol=2.0E-5, ref=-2.835107805775919}] +"SrVO.inp" = [{matcher="M085", tol=1.0E-5, ref=-156.376729575050433}] +"LiF.inp" = [{matcher="M085", tol=1.0E-5, ref=-36.658529490345153}] +"N2.inp" = [{matcher="M085", tol=1.0E-9, ref=-16.572137677057988}] +"Fe-upf.inp" = [{matcher="M085", tol=1.0E-5, ref=-324.543162362195346}] +#EOF diff --git a/tests/SWARM/regtest-glbopt-1/TEST_FILES b/tests/SWARM/regtest-glbopt-1/TEST_FILES deleted file mode 100644 index ca953e6918..0000000000 --- a/tests/SWARM/regtest-glbopt-1/TEST_FILES +++ /dev/null @@ -1,8 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# for details see cp2k/tools/do_regtest -LJ10_minhop_1.inp 59 5e-5 -0.026595092000000001 -LJ10_minhop_2.inp 59 5e-5 -0.028421844000000002 -LJ10_mincrawl_1.inp 59 5e-5 -0.028422091 -#EOF diff --git a/tests/SWARM/regtest-glbopt-1/TEST_FILES.toml b/tests/SWARM/regtest-glbopt-1/TEST_FILES.toml new file mode 100644 index 0000000000..cfe0c1abfe --- /dev/null +++ b/tests/SWARM/regtest-glbopt-1/TEST_FILES.toml @@ -0,0 +1,8 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# for details see cp2k/tools/do_regtest +"LJ10_minhop_1.inp" = [{matcher="M059", tol=5e-5, ref=-0.026595092000000001}] +"LJ10_minhop_2.inp" = [{matcher="M059", tol=5e-5, ref=-0.028421844000000002}] +"LJ10_mincrawl_1.inp" = [{matcher="M059", tol=5e-5, ref=-0.028422091}] +#EOF diff --git a/tests/TAMC/regtest/TEST_FILES b/tests/TAMC/regtest/TEST_FILES.toml similarity index 79% rename from tests/TAMC/regtest/TEST_FILES rename to tests/TAMC/regtest/TEST_FILES.toml index 94c5d9682b..df1d09eb73 100644 --- a/tests/TAMC/regtest/TEST_FILES +++ b/tests/TAMC/regtest/TEST_FILES.toml @@ -5,5 +5,5 @@ # 6 looks for the final energy of the MC simulation # for details see cp2k/tools/do_regtest # -dimer.inp 11 1e-04 -31.336010787896299 +"dimer.inp" = [{matcher="M011", tol=1e-04, ref=-31.336010787896299}] #EOF diff --git a/tests/TEST_TYPES b/tests/TEST_TYPES deleted file mode 100644 index 9f6fd9d8e2..0000000000 --- a/tests/TEST_TYPES +++ /dev/null @@ -1,143 +0,0 @@ -125 -Total energy:!3 -MD| Potential energy!5 -Total energy \[eV\]:!4 -Ideal and single determinant!8 -BSSE-free interaction energy:!5 -Average Energy !4 -OPT| Total energy \[hartree\]!5 -VIB|Frequency !3 -PINT| Total energy = !5 -BAND TOTAL ENERGY \[au\] !6 -ENERGY| Total FORCE_EVAL!9 -B2(T) =!4 -sparseness function f2 =!5 -CheckSum Shifts =!4 -CheckSum NICS =!4 -CheckSum Chi =!4 -Total=!8 -MS| TRACKED FREQUENCY!6 -CheckSum splines =!4 -epr|TOT:checksum!2 -VIB| !3 -PW exchange energy!5 -Total Spread!5 -DFT+U energy:!3 -OPT| Local curvature!4 -Total electronic charge (G-space):!6 -Total electronic charge (R-space):!5 -Total spin density (R-space) :!6 -Heat of formation \[kcal/mol\]:!5 -HOMO - LUMO gap \[eV\]!7 -STRESS| 1/3 Trace!4 -MD| Potential energy!6 -Dispersion energy:!3 -ISSC| all operator: CheckSum =!6 -Energy components!7 -ISSC| response: CheckSum =!5 -TDDFPT : CheckSum =!5 -ISSC| CheckSum K =!5 -X=!2 -HELIUM| Total energy = !5 -Total charge and spin!9 -DEBUG| Sum of differences!5 -FORCES| Total core particle force !6 -FORCES| Total shell particle force !6 -PRM01!2 -Final value !6 -SUMMARY:: Number of molecule kinds found:!7 -E(Fermi): !3 -Total Multiplication !9 -Direct MP2 Canonical Energy =!6 -RESP 1!4 -Band gap: !4 -Exchange-correlation energy: !3 -FORCES| Grand total force !6 -BASOPT| Total residuum value: !5 -Final value of function !6 -Emp2-RI = !3 -Final checksums !3 -GLBOPT| Lowest reported potential energy !7 -POLAR| xx,yy,zz !3 -POWELL| Final value of function !6 -Gibbs energy correction !6 -\ \ C !2 -\ \ C !3 -\ \ C !4 -HF Etotal !3 -Energy Level: !9 -TDDFPT|[[:space:]]*1 !3 -Log(1-CN):!10 -MD| Temperature \[K\] !4 -Current value of constraint !6 -FORCES| Total atomic force !5 -Diabatic electronic coupling (rotation!6 -Diabatic electronic coupling (wfn !7 -Charge transfer energy!6 -Diabatic electronic coupling (Lowdin!6 -Ground state energy!4 -G0W0 HOMO-LUMO gap (eV)!5 -Beta GW HOMO-LUMO gap (eV)!6 -IC HOMO-LUMO gap (eV)!5 -HOMO SCF Cycle: 4!9 -DEBUG| Sum of differences:!5 -1\[\ \ \ 1\]\ -\ 2\[\ \ \ 1\]!7 -Ionization potential of the excited atom:!7 -Total FORCE_EVAL ( SIRIUS ) energy!9 -DIPOLE : CheckSum =!5 -POLAR : CheckSum =!5 -XAS excitation energy (eV): !7 -Electronic density on regular grids:!7 -Final localization: !3 -Ionization potentials for XPS !8 -FCIDUMP| Checksum: !3 -SPGR| SPACE GROUP NUMBER: !5 -KS CSR write| !4 -Fermi energy: !3 -APT | 1 2 !7 -r(1) !3 -GW bandgap (eV) !4 -Total Spread (Berry) : !6 -NVP | 1 2 !8 -Alpha GW direct gap !9 -Beta GW direct gap !9 -GW+SOC bandgap (eV) !4 -Ground state stabilisation: !4 -TDDFT+SOC !5 -G0W0 direct band gap !6 -SCF+SOC direct band gap !6 -G0W0+SOC direct band gap !6 -BSE| 1 Singlet -TDA- !5 -BSE| 1 Singlet -ABBA- !5 -HOMO-LUMO gap in evGW0 iteration 3 (eV)!8 -HOMO-LUMO gap in evGW iteration 3 (eV)!8 -BSE| 1 -TDA- !7 -BSE| 1 -ABBA- !7 -MOMENTS_TRACE_RE| 0.10000000E+000!3 -MOMENTS_TRACE_IM| 0.10000000E+000!3 -MOMENTS_TRACE_RE| 0.20000000E+000!3 -POLARIZABILITY| 0.32436607E+002!4 -DEBUG:: Total Force !6 -SMEAGOL| Number of electrons: !5 -BSE| 3 -TDA- 2 !5 -BSE| 3 -ABBA- 2 !5 -Checksum exciton descriptors !4 -BSE|DEBUG| Averaged dynamical dipole polarizability at 8.2 eV: !9 -BSE|DEBUG| Averaged photoabsorption cross section at 8.2 eV: !9 - -# -# these are the tests the can be selected for regtesting. -# do regtest will grep for test_grep (first column) and look if the numeric value -# at column test_col (second col) changes with respect to the reference. -# the test number in TEST_FILES corresponds to the lines in this file. -# -# -# the format of the TEST_TYPES file is (notice the '!' as a field separator, to allow -# for spaces in the test_grep) -# -# Ntest_types -# test_grep_1 ! test_col_1 -# test_grep_2 ! test_col_2 -# .... -# followed by comment lines -# diff --git a/tests/TMC/regtest/TEST_FILES b/tests/TMC/regtest/TEST_FILES.toml similarity index 55% rename from tests/TMC/regtest/TEST_FILES rename to tests/TMC/regtest/TEST_FILES.toml index 8b8263aedf..7b5591222e 100644 --- a/tests/TMC/regtest/TEST_FILES +++ b/tests/TMC/regtest/TEST_FILES.toml @@ -10,28 +10,28 @@ # testing global tree creation using single exact potential, the deterministic random number generator # with the standard move types, check if at the end the same configuration is created (energy) # testing the deterministic random Number generator and the walltime program stop -TMC_walltime.inp 39 1.0E-14 0.71136711932820296 +"TMC_walltime.inp" = [{matcher="M039", tol=1.0E-14, ref=0.71136711932820296}] # testing the standard atom/molecule moves and the proton reordering as well as the two potential checks # first standard moves with different molecule sizes -TMC_1pot_H2ONH4.inp 1 1.0E-14 0.203287689240221 +"TMC_1pot_H2ONH4.inp" = [{matcher="M001", tol=1.0E-14, ref=0.203287689240221}] # compare the energy of last accepted configuration -TMC_prot_reorder.inp 1 1.0E-14 4.7761910846989544 +"TMC_prot_reorder.inp" = [{matcher="M001", tol=1.0E-14, ref=4.7761910846989544}] # testing the atom swap move -TMC_atom_swap_test.inp 1 1.0E-14 0.84895905876093891 +"TMC_atom_swap_test.inp" = [{matcher="M001", tol=1.0E-14, ref=0.84895905876093891}] # testing the Parallel Tempering with several temperatures and swap move # also the reference for the restart test -TMC_PT.inp 1 1.0E-14 0.55029051152245501 +"TMC_PT.inp" = [{matcher="M001", tol=1.0E-14, ref=0.55029051152245501}] # testing the NPT routines (volume move and volume acceptance check with 1 potential -TMC_NPT.inp 1 9e-14 4.4183527090890706 +"TMC_NPT.inp" = [{matcher="M001", tol=9e-14, ref=4.4183527090890706}] # testing the NPT routines (volume move and volume acceptance check with 2 potential -TMC_NPT_2pot.inp 1 1.0E-14 4.7682876287348002 +"TMC_NPT_2pot.inp" = [{matcher="M001", tol=1.0E-14, ref=4.7682876287348002}] # test the move handling (sorting to NMC moves...) -TMC_NPT_2pot_2.inp 1 1.0E-14 4.7658426157334555 +"TMC_NPT_2pot_2.inp" = [{matcher="M001", tol=1.0E-14, ref=4.7658426157334555}] # testing the NPT with NMC AND Parallel Tempering -TMC_NPT_2pot_PT.inp 1 1.0E-14 4.7855708318741712 +"TMC_NPT_2pot_PT.inp" = [{matcher="M001", tol=1.0E-14, ref=4.7855708318741712}] # testing the sub box creation and element selection -TMC_sub_box.inp 0 +"TMC_sub_box.inp" = [] # testing the restarting -TMC_test_restart_0.inp 1 1.0E-14 0.56475525941138938 -TMC_test_restart_1.inp 1 1.0E-14 0.55218050338752289 +"TMC_test_restart_0.inp" = [{matcher="M001", tol=1.0E-14, ref=0.56475525941138938}] +"TMC_test_restart_1.inp" = [{matcher="M001", tol=1.0E-14, ref=0.55218050338752289}] #EOF diff --git a/tests/TMC/regtest_ana_on_the_fly/TEST_FILES b/tests/TMC/regtest_ana_on_the_fly/TEST_FILES.toml similarity index 59% rename from tests/TMC/regtest_ana_on_the_fly/TEST_FILES rename to tests/TMC/regtest_ana_on_the_fly/TEST_FILES.toml index 6f2a6a0650..3764557357 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TEST_FILES +++ b/tests/TMC/regtest_ana_on_the_fly/TEST_FILES.toml @@ -8,18 +8,18 @@ # The whole TMC on the fly analysis is tested, average values and sums of results # testing the "on the fly" analysis tool starting to analyse the previous elements from directory and the new ones # density calculations -TMC_ana_density.inp 39 1.0E-14 0.12331219268613364 +"TMC_ana_density.inp" = [{matcher="M039", tol=1.0E-14, ref=0.12331219268613364}] # radial distribution function -TMC_ana_G_R.inp 39 1.0E-14 0.002560696691107978 +"TMC_ana_G_R.inp" = [{matcher="M039", tol=1.0E-14, ref=0.002560696691107978}] # classical dipole moment writing out TMC restart file (no ana restart file) -TMC_ana_dip_cl.inp 39 4.0E-14 0.12598475574494472 +"TMC_ana_dip_cl.inp" = [{matcher="M039", tol=4.0E-14, ref=0.12598475574494472}] # calculating the root mean squared deviation from the last cell and the average -TMC_ana_deviation.inp 39 1.0E-14 0.31519140517024735 +"TMC_ana_deviation.inp" = [{matcher="M039", tol=1.0E-14, ref=0.31519140517024735}] # creating a not analyzed trajectory -TMC_ana_create_traj_without_ana.inp 0 +"TMC_ana_create_traj_without_ana.inp" = [] # testing the analysis starting with existing old trajectory -TMC_ana_start_with_exist_traj.inp 39 1.0E-14 0.49448804287808246 +"TMC_ana_start_with_exist_traj.inp" = [{matcher="M039", tol=1.0E-14, ref=0.49448804287808246}] # restarting with existing analysis restart file -TMC_ana_restart.inp 39 1.0E-14 0.53023035795615681 +"TMC_ana_restart.inp" = [{matcher="M039", tol=1.0E-14, ref=0.53023035795615681}] # restarting #EOF diff --git a/tests/TMC/regtest_ana_post_proc/TEST_FILES b/tests/TMC/regtest_ana_post_proc/TEST_FILES.toml similarity index 58% rename from tests/TMC/regtest_ana_post_proc/TEST_FILES rename to tests/TMC/regtest_ana_post_proc/TEST_FILES.toml index 6651e9b637..e811d13098 100644 --- a/tests/TMC/regtest_ana_post_proc/TEST_FILES +++ b/tests/TMC/regtest_ana_post_proc/TEST_FILES.toml @@ -9,19 +9,19 @@ # testing the "stand alone" analysis tool # first single calculations and then restarting # create trajectory to analyse -TMC_ana_create_traj_without_ana.inp 0 +"TMC_ana_create_traj_without_ana.inp" = [] # density calculations -TMC_ana_density.inp 39 1.0E-14 0.13965929400215982 +"TMC_ana_density.inp" = [{matcher="M039", tol=1.0E-14, ref=0.13965929400215982}] # radial distribution function -TMC_ana_G_R.inp 39 3.5E-03 0.00512119420581984 +"TMC_ana_G_R.inp" = [{matcher="M039", tol=3.5E-03, ref=0.00512119420581984}] # classical dipole moment writing out TMC restart file (no ana restart file) -TMC_ana_dip_cl.inp 0 +"TMC_ana_dip_cl.inp" = [] # calculating the root mean squared deviation from the last cell and the average -TMC_ana_deviation.inp 39 3.5E-02 0.76812571375286065 +"TMC_ana_deviation.inp" = [{matcher="M039", tol=3.5E-02, ref=0.76812571375286065}] # all together for the restart case, creating the analysis input file -TMC_ana_all.inp 39 3.5E-02 0.76812571375286065 +"TMC_ana_all.inp" = [{matcher="M039", tol=3.5E-02, ref=0.76812571375286065}] # creating a not analyzed trajectory -TMC_ana_extend_trajectory.inp 0 +"TMC_ana_extend_trajectory.inp" = [] # restarting with existing analysis restart file -TMC_ana_restart.inp 39 3.5E-02 0.75766069922260437 +"TMC_ana_restart.inp" = [{matcher="M039", tol=3.5E-02, ref=0.75766069922260437}] #EOF diff --git a/tests/do_regtest.py b/tests/do_regtest.py index 67ed9f1aa2..8c02a00ed3 100755 --- a/tests/do_regtest.py +++ b/tests/do_regtest.py @@ -17,12 +17,15 @@ import shutil import subprocess import sys import time +import tomllib + +from matchers import run_matcher try: from typing import Literal # not available before Python 3.8 TestStatus = Literal[ - "OK", "WRONG RESULT", "RUNTIME FAIL", "TIMED OUT", "HUGE OUTPUT" + "OK", "WRONG RESULT", "RUNTIME FAIL", "TIMED OUT", "HUGE OUTPUT", "N/A" ] except ImportError: TestStatus = str # type: ignore @@ -120,12 +123,6 @@ async def main() -> None: batch.unittests.append(Unittest(line.split()[0], batch.workdir)) batches.append(batch) - # Read TEST_TYPES. - test_types_fn = cfg.cp2k_root / "tests" / "TEST_TYPES" - test_types: List[Optional[TestType]] = [None] # test type zero - lines = test_types_fn.read_text(encoding="utf8").split("\n") - test_types += [TestType(l) for l in lines[1 : int(lines[0]) + 1]] - # Read TEST_DIRS. test_dirs_fn = cfg.cp2k_root / "tests" / "TEST_DIRS" for line in test_dirs_fn.read_text(encoding="utf8").split("\n"): @@ -134,13 +131,11 @@ async def main() -> None: continue batch = Batch(line, cfg) - # Read TEST_FILES. - test_files_fn = Path(batch.src_dir / "TEST_FILES") - for line in test_files_fn.read_text(encoding="utf8").split("\n"): - line = line.split("#", 1)[0].strip() - if not line: - continue - batch.regtests.append(Regtest(line, test_types, batch.workdir)) + # Read TEST_FILES.toml + test_files_fn = Path(batch.src_dir / "TEST_FILES.toml") + test_files_content = test_files_fn.read_text(encoding="utf8") + for inp_fn, matcher_specs in tomllib.loads(test_files_content).items(): + batch.regtests.append(Regtest(inp_fn, matcher_specs, batch.workdir)) if cfg.smoketest: break # run only one test per directory batches.append(batch) @@ -224,6 +219,7 @@ async def main() -> None: failure_modes = ["RUNTIME FAIL", "TIMED OUT", "HUGE OUTPUT"] num_failed = sum(r.status in failure_modes for r in all_results) num_wrong = sum(r.status == "WRONG RESULT" for r in all_results) + num_na = sum(r.status == "N/A" for r in all_results) num_ok = sum(r.status == "OK" for r in all_results) status_ok = (num_ok == num_tests) and (not cfg.flag_slow or not slow_tests) print(f"Number of FAILED tests {num_failed}") @@ -233,6 +229,7 @@ async def main() -> None: summary = f"\nSummary: correct: {num_ok} / {num_tests}" summary += f"; wrong: {num_wrong}" if num_wrong > 0 else "" summary += f"; failed: {num_failed}" if num_failed > 0 else "" + summary += f"; n/a: {num_na}" if num_na > 0 else "" summary += f"; slow: {len(slow_tests)}" if cfg.flag_slow and slow_tests else "" summary += f"; {total_duration/60.0:.0f}min" print(summary) @@ -322,39 +319,13 @@ class Config: ) -# ====================================================================================== -class TestType: - """Search pattern for result values, ie. a line in the TEST_TYPES file.""" - - def __init__(self, line: str): - parts = line.rsplit("!", 1) - self.pattern = parts[0] - self.pattern = self.pattern.replace("[[:space:]]", r"\s") - for c in r"|()+": - self.pattern = self.pattern.replace(c, f"\\{c}") # escape special chars - try: - self.regex = re.compile(self.pattern) - except Exception: - print("Bad regex: " + self.pattern) - raise - self.column = int(parts[1]) - - def grep(self, output: str) -> Optional[str]: - for line in reversed(output.split("\n")): - match = self.regex.search(line) - if match: - # print("pattern:" + self.pattern) - # print("line:"+line) - return line.split()[self.column - 1] - return None - - # ====================================================================================== class Unittest: """A unit test, ie. a standalone binary that matches '*_unittest.{cfg.version}'.""" def __init__(self, name: str, workdir: Path): self.name = name + self.matcher_specs: List[Any] = [] self.out_path = workdir / (self.name + ".out") @@ -362,18 +333,12 @@ class Unittest: class Regtest: """A single input file to test, ie. a line in a TEST_FILES file.""" - def __init__(self, line: str, test_types: List[Optional[TestType]], workdir: Path): - parts = line.split() - self.inp_fn = parts[0] + def __init__(self, inp_fn: str, matcher_specs: List[Any], workdir: Path): + self.inp_fn = inp_fn self.name = self.inp_fn + self.matcher_specs = matcher_specs self.out_path = workdir / (self.name + ".out") - self.test_type = test_types[int(parts[1])] - if self.test_type: - self.tolerance = float(parts[2]) - self.ref_value_txt = parts[3] - self.ref_value = float(self.ref_value_txt) - # ====================================================================================== class Batch: @@ -407,22 +372,27 @@ class TestResult: self, batch: Batch, test: Union[Regtest, Unittest], + spec: Optional[Dict[str, Any]], duration: float, status: TestStatus, - value: Optional[float] = None, error: Optional[str] = None, + value: Optional[float] = None, ): self.batch = batch self.test = test + self.spec = spec self.duration = duration self.status = status - self.value = value self.error = error + self.value = value self.fullname = f"{batch.name}/{test.name}" def __str__(self) -> str: + display_name = self.test.name + if self.spec and len(self.test.matcher_specs) > 1: + display_name += f":{self.spec.get('matcher', '???')}" value = f"{self.value:.10g}" if self.value else "-" - return f" {self.test.name :<80s} {value :>17} {self.status :>12s} ( {self.duration:6.2f} sec)" + return f" {display_name :<80s} {value :>17} {self.status :>12s} ( {self.duration:6.2f} sec)" # ====================================================================================== @@ -539,14 +509,12 @@ async def run_unittests(batch: Batch, cfg: Config) -> List[TestResult]: error = "x" * 100 + f"\n{test.out_path}\n{output_tail}\n\n" if timed_out: error += f"Timed out after {duration} seconds." - results.append(TestResult(batch, test, duration, "TIMED OUT", error=error)) + results += [TestResult(batch, test, None, duration, "TIMED OUT", error)] elif returncode != 0: error += f"Runtime failure with code {returncode}." - results.append( - TestResult(batch, test, duration, "RUNTIME FAIL", error=error) - ) + results += [TestResult(batch, test, None, duration, "RUNTIME FAIL", error)] else: - results.append(TestResult(batch, test, duration, "OK")) + results += [TestResult(batch, test, None, duration, "OK")] return results @@ -583,8 +551,9 @@ async def run_regtests_keepalive(batch: Batch, cfg: Config) -> List[TestResult]: await shell.start() duration = time.perf_counter() - start_time output_size = dirsize(batch.workdir) - start_dirsize - res = eval_regtest(batch, test, duration, output_size, returncode, timed_out) - results.append(res) + results += eval_regtest( + batch, test, duration, output_size, returncode, timed_out + ) await shell.stop() return results @@ -601,8 +570,9 @@ async def run_regtests_classic(batch: Batch, cfg: Config) -> List[TestResult]: test.out_path.write_bytes(output) duration = time.perf_counter() - start_time output_size = dirsize(batch.workdir) - start_dirsize - res = eval_regtest(batch, test, duration, output_size, returncode, timed_out) - results.append(res) + results += eval_regtest( + batch, test, duration, output_size, returncode, timed_out + ) return results @@ -620,7 +590,7 @@ def eval_regtest( output_size: int, returncode: int, timed_out: bool, -) -> TestResult: +) -> List[TestResult]: is_huge_suppressed = f"{batch.name}/{test.name}" in batch.huge_suppressions output_bytes = test.out_path.read_bytes() if test.out_path.exists() else b"" output = output_bytes.decode("utf8", errors="replace") @@ -630,45 +600,31 @@ def eval_regtest( # check for timeout if timed_out: error += f"{output_tail}\n\nTimed out after {duration} seconds." - return TestResult(batch, test, duration, "TIMED OUT", error=error) + return [TestResult(batch, test, None, duration, "TIMED OUT", error)] # check for crash if returncode != 0: error += f"{output_tail}\n\nRuntime failure with code {returncode}." - return TestResult(batch, test, duration, "RUNTIME FAIL", error=error) + return [TestResult(batch, test, None, duration, "RUNTIME FAIL", error)] # check for huge output if output_size > 2 * 1024 * 1024 and not is_huge_suppressed: # 2MiB limit error += f"Test produced {output_size/1024/1024:.2f} MiB of output." - return TestResult(batch, test, duration, "HUGE OUTPUT", error=error) + return [TestResult(batch, test, None, duration, "HUGE OUTPUT", error)] - # happy end for test type zero - if not test.test_type: - return TestResult(batch, test, duration, "OK") + # happy end if there are no matchers + if not test.matcher_specs: + return [TestResult(batch, test, None, duration, "OK")] - # grep result - value_txt = test.test_type.grep(output) - if not value_txt: - error += f"{output_tail}\n\nResult not found: '{test.test_type.pattern}'." - return TestResult(batch, test, duration, "WRONG RESULT", error=error) + # run the matchers + results = [] + for spec in test.matcher_specs: + m = run_matcher(output, **spec) + if m.error: + m.error = f"{error}Spec: {spec}\n{m.error}" + results += [TestResult(batch, test, spec, duration, m.status, m.error, m.value)] - # parse result - try: - value = float(value_txt) - except: - error += f"Could not parse result as float: '{value_txt}'." - return TestResult(batch, test, duration, "WRONG RESULT", error=error) - - # compare result to reference - diff = value - test.ref_value - rel_error = abs(diff / test.ref_value if test.ref_value != 0.0 else diff) - if rel_error > test.tolerance: - error += f"Difference too large: {rel_error:.2e} > {test.tolerance}, " - error += f"ref_value: {test.ref_value_txt}, value: {value_txt}." - return TestResult(batch, test, duration, "WRONG RESULT", value, error) - - # happy end - return TestResult(batch, test, duration, "OK", value) + return results # ====================================================================================== diff --git a/tests/matchers.py b/tests/matchers.py new file mode 100644 index 0000000000..15e2e6cdb9 --- /dev/null +++ b/tests/matchers.py @@ -0,0 +1,202 @@ +import re +import traceback +from dataclasses import dataclass +from typing import Any, Dict, Tuple, Optional, Protocol, Literal + + +# ====================================================================================== +@dataclass +class MatchResult: + status: Literal["OK", "WRONG RESULT", "N/A"] + error: Optional[str] + value: Optional[float] + + +# ====================================================================================== +def run_matcher(output: str, **spec: Any) -> MatchResult: + try: + kwargs = spec.copy() + key = kwargs.pop("matcher") + return registry[key].run(output, **kwargs) + except: + return MatchResult("N/A", error=traceback.format_exc(), value=None) + + +# ====================================================================================== +class Matcher(Protocol): + def run(self, output: str, **kwargs: Any) -> MatchResult: ... + + +# ====================================================================================== +class GenericMatcher(Matcher): + def __init__(self, pattern: str, col: int): + self.pattern = pattern + for c in r"[]()|+*?": + pattern = pattern.replace(c, f"\\{c}") # escape special chars + pattern = pattern.replace(" ", r"\s\s+") + self.regex = re.compile(pattern) + self.col = col + + def run(self, output: str, **kwargs: Any) -> MatchResult: + tol, ref = kwargs["tol"], kwargs["ref"] + assert isinstance(tol, float) or isinstance(ref, int) + assert isinstance(ref, float) or isinstance(ref, int) + # grep result + for line in reversed(output.split("\n")): + if self.regex.search(line): + value_str = line.split()[self.col - 1] + break + else: + error = f"Result not found: '{self.pattern}'.\n" + return MatchResult("WRONG RESULT", error, value=None) + + # parse result + try: + value = float(value_str) + except: + error = f"Could not parse result as float: '{value_str}'.\n" + return MatchResult("WRONG RESULT", error, value=None) + + # compare result to reference + diff = value - ref + rel_error = abs(diff / ref if ref != 0.0 else diff) + if rel_error > tol: + error = f"Difference too large: {rel_error:.2e} > {tol}, value: {value}.\n" + return MatchResult("WRONG RESULT", error, value) + + return MatchResult("OK", error=None, value=value) # passed + + +# ====================================================================================== +registry = dict() +registry["M001"] = GenericMatcher(r"Total energy:", col=3) +registry["M002"] = GenericMatcher(r"MD| Potential energy", col=5) +registry["M003"] = GenericMatcher(r"Total energy [eV]:", col=4) +registry["M004"] = GenericMatcher(r"Ideal and single determinant", col=8) +registry["M005"] = GenericMatcher(r"BSSE-free interaction energy:", col=5) +registry["M006"] = GenericMatcher(r"Average Energy", col=4) +registry["M007"] = GenericMatcher(r"OPT| Total energy [hartree]", col=5) +registry["M008"] = GenericMatcher(r"VIB|Frequency", col=3) +registry["M009"] = GenericMatcher(r"PINT| Total energy =", col=5) +registry["M010"] = GenericMatcher(r"BAND TOTAL ENERGY [au]", col=6) +registry["M011"] = GenericMatcher(r"ENERGY| Total FORCE_EVAL", col=9) +registry["M012"] = GenericMatcher(r"B2(T) =", col=4) +registry["M013"] = GenericMatcher(r"sparseness function f2 =", col=5) +registry["M014"] = GenericMatcher(r"CheckSum Shifts =", col=4) +registry["M015"] = GenericMatcher(r"CheckSum NICS =", col=4) +registry["M016"] = GenericMatcher(r"CheckSum Chi =", col=4) +registry["M017"] = GenericMatcher(r"Total=", col=8) +registry["M018"] = GenericMatcher(r"MS| TRACKED FREQUENCY", col=6) +registry["M019"] = GenericMatcher(r"CheckSum splines =", col=4) +registry["M020"] = GenericMatcher(r"epr|TOT:checksum", col=2) +registry["M021"] = GenericMatcher(r"VIB|", col=3) +registry["M022"] = GenericMatcher(r"PW exchange energy", col=5) +registry["M023"] = GenericMatcher(r"Total Spread", col=5) +registry["M024"] = GenericMatcher(r"DFT+U energy:", col=3) +registry["M025"] = GenericMatcher(r"OPT| Local curvature", col=4) +registry["M026"] = GenericMatcher(r"Total electronic charge (G-space):", col=6) +registry["M027"] = GenericMatcher(r"Total electronic charge (R-space):", col=5) +registry["M028"] = GenericMatcher(r"Total spin density (R-space) :", col=6) +registry["M029"] = GenericMatcher(r"Heat of formation [kcal/mol]:", col=5) +registry["M030"] = GenericMatcher(r"HOMO - LUMO gap [eV]", col=7) +registry["M031"] = GenericMatcher(r"STRESS| 1/3 Trace", col=4) +registry["M032"] = GenericMatcher(r"MD| Potential energy", col=6) +registry["M033"] = GenericMatcher(r"Dispersion energy:", col=3) +registry["M034"] = GenericMatcher(r"ISSC| all operator: CheckSum =", col=6) +registry["M035"] = GenericMatcher(r"Energy components", col=7) +registry["M036"] = GenericMatcher(r"ISSC| response: CheckSum =", col=5) +registry["M037"] = GenericMatcher(r"TDDFPT : CheckSum =", col=5) +registry["M038"] = GenericMatcher(r"ISSC| CheckSum K =", col=5) +registry["M039"] = GenericMatcher(r"X=", col=2) +registry["M040"] = GenericMatcher(r"HELIUM| Total energy =", col=5) +registry["M041"] = GenericMatcher(r"Total charge and spin", col=9) +registry["M042"] = GenericMatcher(r"DEBUG| Sum of differences", col=5) +registry["M043"] = GenericMatcher(r"FORCES| Total core particle force", col=6) +registry["M044"] = GenericMatcher(r"FORCES| Total shell particle force", col=6) +registry["M045"] = GenericMatcher(r"PRM01", col=2) +registry["M046"] = GenericMatcher(r"Final value", col=6) +registry["M047"] = GenericMatcher(r"SUMMARY:: Number of molecule kinds found:", col=7) +registry["M048"] = GenericMatcher(r"E(Fermi):", col=3) +registry["M049"] = GenericMatcher(r"Total Multiplication", col=9) +registry["M050"] = GenericMatcher(r"Direct MP2 Canonical Energy =", col=6) +registry["M051"] = GenericMatcher(r"RESP 1", col=4) +registry["M052"] = GenericMatcher(r"Band gap:", col=4) +registry["M053"] = GenericMatcher(r"Exchange-correlation energy:", col=3) +registry["M054"] = GenericMatcher(r"FORCES| Grand total force", col=6) +registry["M055"] = GenericMatcher(r"BASOPT| Total residuum value:", col=5) +registry["M056"] = GenericMatcher(r"Final value of function", col=6) +registry["M057"] = GenericMatcher(r"Emp2-RI =", col=3) +registry["M058"] = GenericMatcher(r"Final checksums", col=3) +registry["M059"] = GenericMatcher(r"GLBOPT| Lowest reported potential energy", col=7) +registry["M060"] = GenericMatcher(r"POLAR| xx,yy,zz", col=3) +registry["M061"] = GenericMatcher(r"POWELL| Final value of function", col=6) +registry["M062"] = GenericMatcher(r"Gibbs energy correction", col=6) +registry["M063"] = GenericMatcher(r"^ C", col=2) +registry["M064"] = GenericMatcher(r"^ C", col=3) +registry["M065"] = GenericMatcher(r"^ C", col=4) +registry["M066"] = GenericMatcher(r"HF Etotal", col=3) +registry["M067"] = GenericMatcher(r"Energy Level:", col=9) +registry["M068"] = GenericMatcher(r"TDDFPT| 1", col=3) +registry["M069"] = GenericMatcher(r"Log(1-CN):", col=10) +registry["M070"] = GenericMatcher(r"MD| Temperature [K]", col=4) +registry["M071"] = GenericMatcher(r"Current value of constraint", col=6) +registry["M072"] = GenericMatcher(r"FORCES| Total atomic force", col=5) +registry["M073"] = GenericMatcher(r"Diabatic electronic coupling (rotation", col=6) +registry["M074"] = GenericMatcher(r"Diabatic electronic coupling (wfn", col=7) +registry["M075"] = GenericMatcher(r"Charge transfer energy", col=6) +registry["M076"] = GenericMatcher(r"Diabatic electronic coupling (Lowdin", col=6) +registry["M077"] = GenericMatcher(r"Ground state energy", col=4) +registry["M078"] = GenericMatcher(r"G0W0 HOMO-LUMO gap (eV)", col=5) +registry["M079"] = GenericMatcher(r"Beta GW HOMO-LUMO gap (eV)", col=6) +registry["M080"] = GenericMatcher(r"IC HOMO-LUMO gap (eV)", col=5) +registry["M081"] = GenericMatcher(r"HOMO SCF Cycle: 4", col=9) +registry["M082"] = GenericMatcher(r"DEBUG| Sum of differences:", col=5) +registry["M083"] = GenericMatcher(r"1[ 1] - 2[ 1]", col=7) +registry["M084"] = GenericMatcher(r"Ionization potential of the excited atom:", col=7) +registry["M085"] = GenericMatcher(r"Total FORCE_EVAL ( SIRIUS ) energy", col=9) +registry["M086"] = GenericMatcher(r"DIPOLE : CheckSum =", col=5) +registry["M087"] = GenericMatcher(r"POLAR : CheckSum =", col=5) +registry["M088"] = GenericMatcher(r"XAS excitation energy (eV):", col=7) +registry["M089"] = GenericMatcher(r"Electronic density on regular grids:", col=7) +registry["M090"] = GenericMatcher(r"Final localization:", col=3) +registry["M091"] = GenericMatcher(r"Ionization potentials for XPS", col=8) +registry["M092"] = GenericMatcher(r"FCIDUMP| Checksum:", col=3) +registry["M093"] = GenericMatcher(r"SPGR| SPACE GROUP NUMBER:", col=5) +registry["M094"] = GenericMatcher(r"KS CSR write|", col=4) +registry["M095"] = GenericMatcher(r"Fermi energy:", col=3) +registry["M096"] = GenericMatcher(r"APT | 1 2", col=7) +registry["M097"] = GenericMatcher(r"r(1)", col=3) +registry["M098"] = GenericMatcher(r"GW bandgap (eV)", col=4) +registry["M099"] = GenericMatcher(r"Total Spread (Berry) :", col=6) +registry["M100"] = GenericMatcher(r"NVP | 1 2", col=8) +registry["M101"] = GenericMatcher(r"Alpha GW direct gap", col=9) +registry["M102"] = GenericMatcher(r"Beta GW direct gap", col=9) +registry["M103"] = GenericMatcher(r"GW+SOC bandgap (eV)", col=4) +registry["M104"] = GenericMatcher(r"Ground state stabilisation:", col=4) +registry["M105"] = GenericMatcher(r"TDDFT+SOC", col=5) +registry["M106"] = GenericMatcher(r"G0W0 direct band gap", col=6) +registry["M107"] = GenericMatcher(r"SCF+SOC direct band gap", col=6) +registry["M108"] = GenericMatcher(r"G0W0+SOC direct band gap", col=6) +registry["M109"] = GenericMatcher(r"BSE| 1 Singlet -TDA-", col=5) +registry["M110"] = GenericMatcher(r"BSE| 1 Singlet -ABBA-", col=5) +registry["M111"] = GenericMatcher(r"HOMO-LUMO gap in evGW0 iteration 3 (eV)", col=8) +registry["M112"] = GenericMatcher(r"HOMO-LUMO gap in evGW iteration 3 (eV)", col=8) +registry["M113"] = GenericMatcher(r"BSE| 1 -TDA-", col=7) +registry["M114"] = GenericMatcher(r"BSE| 1 -ABBA-", col=7) +registry["M115"] = GenericMatcher(r"MOMENTS_TRACE_RE| 0.10000000E+000", col=3) +registry["M116"] = GenericMatcher(r"MOMENTS_TRACE_IM| 0.10000000E+000", col=3) +registry["M117"] = GenericMatcher(r"MOMENTS_TRACE_RE| 0.20000000E+000", col=3) +registry["M118"] = GenericMatcher(r"POLARIZABILITY| 0.32436607E+002", col=4) +registry["M119"] = GenericMatcher(r"DEBUG:: Total Force", col=6) +registry["M120"] = GenericMatcher(r"SMEAGOL| Number of electrons:", col=5) +registry["M121"] = GenericMatcher(r"BSE| 3 -TDA- 2", col=5) +registry["M122"] = GenericMatcher(r"BSE| 3 -ABBA- 2", col=5) +registry["M123"] = GenericMatcher(r"Checksum exciton descriptors", col=4) +registry["M124"] = GenericMatcher( + r"BSE|DEBUG| Averaged dynamical dipole polarizability at 8.2 eV:", col=9 +) +registry["M125"] = GenericMatcher( + r"BSE|DEBUG| Averaged photoabsorption cross section at 8.2 eV:", col=9 +) + +# EOF diff --git a/tests/optimize_input/regtest-1/TEST_FILES b/tests/optimize_input/regtest-1/TEST_FILES deleted file mode 100644 index d56685e65a..0000000000 --- a/tests/optimize_input/regtest-1/TEST_FILES +++ /dev/null @@ -1,5 +0,0 @@ -argon-ref.inp 0 -driver.inp 45 1e-05 107.23470637605151 -driver-restart.inp 45 1e-06 107.6965059321592 -driver-stride.inp 45 1.0E-14 0.1072343388958498E+03 -#EOF diff --git a/tests/optimize_input/regtest-1/TEST_FILES.toml b/tests/optimize_input/regtest-1/TEST_FILES.toml new file mode 100644 index 0000000000..3890b05a50 --- /dev/null +++ b/tests/optimize_input/regtest-1/TEST_FILES.toml @@ -0,0 +1,5 @@ +"argon-ref.inp" = [] +"driver.inp" = [{matcher="M045", tol=1e-05, ref=107.23470637605151}] +"driver-restart.inp" = [{matcher="M045", tol=1e-06, ref=107.6965059321592}] +"driver-stride.inp" = [{matcher="M045", tol=1.0E-14, ref=0.1072343388958498E+03}] +#EOF diff --git a/tests/xTB/regtest-1/TEST_FILES b/tests/xTB/regtest-1/TEST_FILES deleted file mode 100644 index 6f277d01d9..0000000000 --- a/tests/xTB/regtest-1/TEST_FILES +++ /dev/null @@ -1,23 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -ch2o.inp 1 1.0E-12 -7.84456570296343 -ch2o_geo.inp 1 1.0E-12 -7.84652942485169 -ch2o_lsd.inp 1 1.0E-12 -7.19650182424155 -ch2o_smear.inp 1 1.0E-12 -7.19650182424155 -tmol.inp 1 1.0E-12 -41.90845660778482 -h2.inp 1 1.0E-12 -1.03458223634251 -h2_kab.inp 1 1.0E-12 -0.99816707611986 -h2o-md.inp 1 1.0E-12 -185.14385714438652 -h2o_str.inp 1 1.0E-12 -5.76524673249110 -h2o_strsym.inp 0 -h2o-atprop.inp 1 1.0E-10 -185.16262201741714 -h2o-atprop0.inp 1 1.0E-12 -187.45499307126425 -si_geo.inp 1 1.0E-11 -14.51194886943525 -si_kp.inp 1 1.0E-12 -14.73191526347151 -h2o_dimer.inp 1 1.0E-12 -11.54506384435821 -ghost.inp 1 1.0E-12 -1.03458221876736 -tcif.inp 1 1.0E-12 -27.71649842848894 -#EOF diff --git a/tests/xTB/regtest-1/TEST_FILES.toml b/tests/xTB/regtest-1/TEST_FILES.toml new file mode 100644 index 0000000000..a174a1308a --- /dev/null +++ b/tests/xTB/regtest-1/TEST_FILES.toml @@ -0,0 +1,23 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"ch2o.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570296343}] +"ch2o_geo.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84652942485169}] +"ch2o_lsd.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.19650182424155}] +"ch2o_smear.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.19650182424155}] +"tmol.inp" = [{matcher="M001", tol=1.0E-12, ref=-41.90845660778482}] +"h2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.03458223634251}] +"h2_kab.inp" = [{matcher="M001", tol=1.0E-12, ref=-0.99816707611986}] +"h2o-md.inp" = [{matcher="M001", tol=1.0E-12, ref=-185.14385714438652}] +"h2o_str.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76524673249110}] +"h2o_strsym.inp" = [] +"h2o-atprop.inp" = [{matcher="M001", tol=1.0E-10, ref=-185.16262201741714}] +"h2o-atprop0.inp" = [{matcher="M001", tol=1.0E-12, ref=-187.45499307126425}] +"si_geo.inp" = [{matcher="M001", tol=1.0E-11, ref=-14.51194886943525}] +"si_kp.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.73191526347151}] +"h2o_dimer.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.54506384435821}] +"ghost.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.03458221876736}] +"tcif.inp" = [{matcher="M001", tol=1.0E-12, ref=-27.71649842848894}] +#EOF diff --git a/tests/xTB/regtest-2/TEST_FILES b/tests/xTB/regtest-2/TEST_FILES deleted file mode 100644 index cfd612c561..0000000000 --- a/tests/xTB/regtest-2/TEST_FILES +++ /dev/null @@ -1,21 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# test mulliken constraints -H2O-field-gopt.inp 1 3e-11 -5.76970818700878 -H2O-field-gopt-lsd.inp 1 4e-12 -5.76970797174834 -H2O-field.inp 0 4e-13 -H2O-field-lsd.inp 1 4e-14 -5.76959233315201 -HF-field.inp 1 1e-12 -5.70162277773935 -HF-field-gopt.inp 1 5e-09 -5.65593182181073 -HF-field-debug.inp 0 1e-12 -HF-dfilter-debug.inp 0 1e-12 -HF-dfield-gopt.inp 1 1e-09 -5.66065888870620 -HF-dfield.inp 1 1e-12 -5.66052242442153 -HF-dfield-debug.inp 0 1e-12 -HF-loc-field.inp 1 1e-12 -5.65286303322644 -HF-loc-field-gopt.inp 1 2e-08 -5.67004654243380 -HF-loc-field-debug.inp 0 1e-12 -#EOF diff --git a/tests/xTB/regtest-2/TEST_FILES.toml b/tests/xTB/regtest-2/TEST_FILES.toml new file mode 100644 index 0000000000..7c97c9dd43 --- /dev/null +++ b/tests/xTB/regtest-2/TEST_FILES.toml @@ -0,0 +1,21 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# test mulliken constraints +"H2O-field-gopt.inp" = [{matcher="M001", tol=3e-11, ref=-5.76970818700878}] +"H2O-field-gopt-lsd.inp" = [{matcher="M001", tol=4e-12, ref=-5.76970797174834}] +"H2O-field.inp" = [] +"H2O-field-lsd.inp" = [{matcher="M001", tol=4e-14, ref=-5.76959233315201}] +"HF-field.inp" = [{matcher="M001", tol=1e-12, ref=-5.70162277773935}] +"HF-field-gopt.inp" = [{matcher="M001", tol=5e-09, ref=-5.65593182181073}] +"HF-field-debug.inp" = [] +"HF-dfilter-debug.inp" = [] +"HF-dfield-gopt.inp" = [{matcher="M001", tol=1e-09, ref=-5.66065888870620}] +"HF-dfield.inp" = [{matcher="M001", tol=1e-12, ref=-5.66052242442153}] +"HF-dfield-debug.inp" = [] +"HF-loc-field.inp" = [{matcher="M001", tol=1e-12, ref=-5.65286303322644}] +"HF-loc-field-gopt.inp" = [{matcher="M001", tol=2e-08, ref=-5.67004654243380}] +"HF-loc-field-debug.inp" = [] +#EOF diff --git a/tests/xTB/regtest-3/TEST_FILES b/tests/xTB/regtest-3/TEST_FILES deleted file mode 100644 index eb08238a85..0000000000 --- a/tests/xTB/regtest-3/TEST_FILES +++ /dev/null @@ -1,23 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -NdF3.inp 1 1.0E-12 -16.30904020314352 -h2o_rtp.inp 1 1.0E-12 -5.76539152285971 -h2o_emd.inp 1 1.0E-12 -5.76621483534992 -si8_wan.inp 1 1.0E-12 -14.36588818966667 -si_kp.inp 1 1.0E-12 -14.73033123294306 -tmol.inp 1 1.0E-12 -41.90845660778482 -ch2o.inp 1 1.0E-12 -7.84456570305608 -ch2o_print.inp 1 1.0E-12 -7.84456570305608 -ch2o_cube.inp 1 1.0E-12 -7.84456570305607 -ch2o_dens.inp 1 1.0E-12 -7.84456570305607 -ch2o_loc.inp 1 1.0E-12 -13.55045387785839 -ch2o_mos.inp 1 1.0E-12 -7.84456570305607 -si_print.inp 1 1.0E-12 -14.73033123294387 -si_band.inp 1 1.0E-12 -14.73033123294387 -H2O-geo-pdos.inp 1 1.0E-12 -5.76872484344198 -graphite-stm.inp 1 1.0E-12 -7.91403228336802 -si_dos.inp 1 1.0E-12 -14.73033123294387 -#EOF diff --git a/tests/xTB/regtest-3/TEST_FILES.toml b/tests/xTB/regtest-3/TEST_FILES.toml new file mode 100644 index 0000000000..054fa34e5d --- /dev/null +++ b/tests/xTB/regtest-3/TEST_FILES.toml @@ -0,0 +1,23 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"NdF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.30904020314352}] +"h2o_rtp.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76539152285971}] +"h2o_emd.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76621483534992}] +"si8_wan.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.36588818966667}] +"si_kp.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.73033123294306}] +"tmol.inp" = [{matcher="M001", tol=1.0E-12, ref=-41.90845660778482}] +"ch2o.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570305608}] +"ch2o_print.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570305608}] +"ch2o_cube.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570305607}] +"ch2o_dens.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570305607}] +"ch2o_loc.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.55045387785839}] +"ch2o_mos.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570305607}] +"si_print.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.73033123294387}] +"si_band.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.73033123294387}] +"H2O-geo-pdos.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76872484344198}] +"graphite-stm.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.91403228336802}] +"si_dos.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.73033123294387}] +#EOF diff --git a/tests/xTB/regtest-4/TEST_FILES b/tests/xTB/regtest-4/TEST_FILES deleted file mode 100644 index a2cd91be06..0000000000 --- a/tests/xTB/regtest-4/TEST_FILES +++ /dev/null @@ -1,20 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -H2O-32-xtb-ls-1.inp 11 1.0E-12 -46.140441340701784 -H2O-32-xtb-ls-2.inp 11 1.0E-12 -46.149897222623842 -H2O-32-xtb-ls-3.inp 11 1.0E-12 -92.314662149041851 -H2O-32-xtb-ls-4.inp 11 1.0E-12 -92.314660970750793 -H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.314661815852020 -H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.314660970750793 -H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.314661795311508 -H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.314661818553091 -H2O-xtb-tc2-1.inp 11 1.0E-12 -92.314663104141061 -H2O-xtb-tc2-2.inp 11 1.0E-12 -92.314663104135690 -H2O-32-xtb-trs4.inp 11 1.0E-12 -46.149897253047165 -H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.149897253047165 -h2o_vib.inp 8 8.0E-06 1465.672 -tmol.inp 11 1.0E-12 -41.908456607784821 -#EOF diff --git a/tests/xTB/regtest-4/TEST_FILES.toml b/tests/xTB/regtest-4/TEST_FILES.toml new file mode 100644 index 0000000000..fa6d139633 --- /dev/null +++ b/tests/xTB/regtest-4/TEST_FILES.toml @@ -0,0 +1,20 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"H2O-32-xtb-ls-1.inp" = [{matcher="M011", tol=1.0E-12, ref=-46.140441340701784}] +"H2O-32-xtb-ls-2.inp" = [{matcher="M011", tol=1.0E-12, ref=-46.149897222623842}] +"H2O-32-xtb-ls-3.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314662149041851}] +"H2O-32-xtb-ls-4.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314660970750793}] +"H2O-32-xtb-ls-5.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314661815852020}] +"H2O-32-xtb-ls-6.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314660970750793}] +"H2O-32-xtb-ls-7.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314661795311508}] +"H2O-32-xtb-ls-8.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314661818553091}] +"H2O-xtb-tc2-1.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314663104141061}] +"H2O-xtb-tc2-2.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314663104135690}] +"H2O-32-xtb-trs4.inp" = [{matcher="M011", tol=1.0E-12, ref=-46.149897253047165}] +"H2O-32-xtb-trs4-dyn.inp" = [{matcher="M011", tol=1.0E-12, ref=-46.149897253047165}] +"h2o_vib.inp" = [{matcher="M008", tol=8.0E-06, ref=1465.672}] +"tmol.inp" = [{matcher="M011", tol=1.0E-12, ref=-41.908456607784821}] +#EOF diff --git a/tests/xTB/regtest-5/TEST_FILES b/tests/xTB/regtest-5/TEST_FILES deleted file mode 100644 index b3d880ed19..0000000000 --- a/tests/xTB/regtest-5/TEST_FILES +++ /dev/null @@ -1,14 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -AdeThyvdW.inp 1 1.0E-12 -58.89501835809043 -ice.inp 1 1.0E-10 -46.30708081122568 -ice2.inp 1 1.0E-10 -46.30708081091197 -Ru_geo.inp 1 1.0E-10 -7.01272555945159 -ef_stress1.inp 0 -ef_stress2.inp 0 -ef_stress3.inp 0 -ef_stress4.inp 0 -#EOF diff --git a/tests/xTB/regtest-5/TEST_FILES.toml b/tests/xTB/regtest-5/TEST_FILES.toml new file mode 100644 index 0000000000..8164254baa --- /dev/null +++ b/tests/xTB/regtest-5/TEST_FILES.toml @@ -0,0 +1,14 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"AdeThyvdW.inp" = [{matcher="M001", tol=1.0E-12, ref=-58.89501835809043}] +"ice.inp" = [{matcher="M001", tol=1.0E-10, ref=-46.30708081122568}] +"ice2.inp" = [{matcher="M001", tol=1.0E-10, ref=-46.30708081091197}] +"Ru_geo.inp" = [{matcher="M001", tol=1.0E-10, ref=-7.01272555945159}] +"ef_stress1.inp" = [] +"ef_stress2.inp" = [] +"ef_stress3.inp" = [] +"ef_stress4.inp" = [] +#EOF diff --git a/tests/xTB/regtest-debug/TEST_FILES b/tests/xTB/regtest-debug/TEST_FILES deleted file mode 100644 index 3eb36e9600..0000000000 --- a/tests/xTB/regtest-debug/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -ch2o_t01.inp 86 1.0E-12 0.108915750509E+01 -ch2o_t02.inp 86 1.0E-12 0.108915750509E+01 -ch2o_t03.inp 86 1.0E-12 0.114819181828E+01 -ch2o_t04.inp 86 1.0E-12 0.109829662200E+01 -ch2o_t05.inp 87 1.0E-12 0.226843652140E+02 -ch2o_t06.inp 87 1.0E-12 0.229761888713E+02 -ch2o_t07.inp 86 1.0E-12 0.954101834865E+00 -ch2o_t08.inp 86 1.0E-12 0.963128388956E+00 -ch3br_nonbond_2.inp 1 1.0E-12 -11.78062819229165 -ch3br_nonbond.inp 1 1.0E-12 -11.78062802267188 -ch3br_atprop_nonbond.inp 1 1.0E-10 -11.78112909303997 -#EOF diff --git a/tests/xTB/regtest-debug/TEST_FILES.toml b/tests/xTB/regtest-debug/TEST_FILES.toml new file mode 100644 index 0000000000..ff6050e539 --- /dev/null +++ b/tests/xTB/regtest-debug/TEST_FILES.toml @@ -0,0 +1,17 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"ch2o_t01.inp" = [{matcher="M086", tol=1.0E-12, ref=0.108915750509E+01}] +"ch2o_t02.inp" = [{matcher="M086", tol=1.0E-12, ref=0.108915750509E+01}] +"ch2o_t03.inp" = [{matcher="M086", tol=1.0E-12, ref=0.114819181828E+01}] +"ch2o_t04.inp" = [{matcher="M086", tol=1.0E-12, ref=0.109829662200E+01}] +"ch2o_t05.inp" = [{matcher="M087", tol=1.0E-12, ref=0.226843652140E+02}] +"ch2o_t06.inp" = [{matcher="M087", tol=1.0E-12, ref=0.229761888713E+02}] +"ch2o_t07.inp" = [{matcher="M086", tol=1.0E-12, ref=0.954101834865E+00}] +"ch2o_t08.inp" = [{matcher="M086", tol=1.0E-12, ref=0.963128388956E+00}] +"ch3br_nonbond_2.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.78062819229165}] +"ch3br_nonbond.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.78062802267188}] +"ch3br_atprop_nonbond.inp" = [{matcher="M001", tol=1.0E-10, ref=-11.78112909303997}] +#EOF diff --git a/tests/xTB/regtest-gfn0-d/TEST_FILES b/tests/xTB/regtest-gfn0-d/TEST_FILES.toml similarity index 59% rename from tests/xTB/regtest-gfn0-d/TEST_FILES rename to tests/xTB/regtest-gfn0-d/TEST_FILES.toml index 0edfb5b30f..a8a60c5ba3 100644 --- a/tests/xTB/regtest-gfn0-d/TEST_FILES +++ b/tests/xTB/regtest-gfn0-d/TEST_FILES.toml @@ -3,15 +3,15 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -ch2o_t01.inp 0 -ch2o_t02.inp 0 -ch2o_t03.inp 0 +"ch2o_t01.inp" = [] +"ch2o_t02.inp" = [] +"ch2o_t03.inp" = [] # -ch2o_t04.inp 0 -ch2o_t05.inp 0 -ch2o_t06.inp 0 +"ch2o_t04.inp" = [] +"ch2o_t05.inp" = [] +"ch2o_t06.inp" = [] # -ch2o_t07.inp 0 +"ch2o_t07.inp" = [] ##ch2o_t08.inp 0 # ##ch2o_t09.inp 0 diff --git a/tests/xTB/regtest-gfn0-m1/TEST_FILES b/tests/xTB/regtest-gfn0-m1/TEST_FILES deleted file mode 100644 index b6dad30ee7..0000000000 --- a/tests/xTB/regtest-gfn0-m1/TEST_FILES +++ /dev/null @@ -1,90 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -Ag2.inp 1 1.0E-12 -8.631263715104856 -AgCl.inp 1 1.0E-12 -8.656105614629441 -Al2O3.inp 1 1.0E-12 -12.295398776506980 -Al2S3.inp 1 1.0E-12 -12.537418496572164 -AlCl3.inp 1 1.0E-12 -14.283580896134788 -AlF3.inp 1 1.0E-12 -13.067885957879197 -AlH3.inp 1 1.0E-12 -3.106412074665100 -AlN.inp 1 1.0E-12 -4.141534847431983 -As4.inp 1 1.0E-12 -9.880813017149885 -As4S4.inp 1 1.0E-12 -22.872057464055302 -AsCl3.inp 1 1.0E-12 -15.435803981420477 -AsCl6-.inp 1 1.0E-12 -29.818048280101557 -AsH3.inp 1 1.0E-12 -4.126678762349075 -Au2.inp 1 1.0E-12 -9.655921646015543 -Au3-.inp 1 1.0E-12 -16.068807403896304 -AuCl.inp 1 1.0E-12 -9.158110104829015 -AuCl3.inp 1 1.0E-12 -17.724386307079367 -B2H6.inp 1 1.0E-12 -5.980523221200243 -B3N3H6.inp 1 1.0E-12 -16.389643910945438 -B4H4.inp 1 1.0E-12 -7.188707800912229 -BaF.inp 1 1.0E-12 -4.439644779878496 -BaF2.inp 1 1.0E-12 -8.500688056056161 -BaH2.inp 1 1.0E-12 -1.779303536074299 -BaO.inp 1 1.0E-12 -3.948400164276888 -BaS.inp 1 1.0E-12 -4.014587341840421 -Be2F4.inp 1 1.0E-12 -17.357839960101053 -Be2H4.inp 1 1.0E-12 -4.020034710521830 -Be4.inp 1 1.0E-12 -3.044968671705266 -BeC2H6.inp 1 1.0E-12 -8.345348531885099 -BeF2O2H4.inp 1 1.0E-12 -17.405411523269862 -BeH2.inp 1 1.0E-12 -1.982493715247877 -BeS.inp 1 1.0E-12 -4.064521785554316 -BF3.inp 1 1.0E-12 -13.083983415921962 -BH3.inp 1 1.0E-12 -2.991981910789615 -BH3CO.inp 1 1.0E-12 -8.393510446959798 -BH3NH3.inp 1 1.0E-12 -7.612903826706598 -BiCl6-.inp 1 1.0E-12 -29.880255761850091 -BiF.inp 1 1.0E-12 -6.319637756140162 -BiF3.inp 1 1.0E-12 -14.228089288555330 -BiH3.inp 1 1.0E-12 -4.310727186548794 -BiO2.inp 1 1.0E-12 -8.976030369313916 -Br2.inp 1 1.0E-12 -7.305471218854673 -BrCl.inp 1 1.0E-12 -7.933305516988935 -BrO4-.inp 1 1.0E-12 -18.143895499833828 -C2H2.inp 1 1.0E-12 -5.277118304950072 -C2H3N.inp 1 1.0E-12 -8.708577737140525 -C2H4.inp 1 1.0E-12 -6.423890202352460 -C2H6.inp 1 1.0E-12 -7.582009082402000 -C4H4.inp 1 1.0E-12 -10.468943719153776 -C6H6.inp 1 1.0E-12 -15.956363044095635 -CaCl2.inp 1 1.0E-12 -9.385169244555035 -CaF2.inp 1 1.0E-12 -8.491955648438537 -CaH2.inp 1 1.0E-12 -1.807855055806783 -CdF2.inp 1 1.0E-12 -8.668661446731729 -CdMe2.inp 1 1.0E-12 -8.400756961819425 -CF4.inp 1 1.0E-12 -17.587341420459129 -CH2O.inp 1 1.0E-12 -6.465899467414715 -CH2O2.inp 1 1.0E-12 -9.656800663727012 -CH3N.inp 1 1.0E-12 -6.689209710746470 -CH3OH.inp 1 1.0E-12 -7.594829750008087 -CH4.inp 1 1.0E-12 -4.357850871204862 -Cl2.inp 1 1.0E-12 -8.551100291325884 -ClF.inp 1 1.0E-12 -8.095206532851648 -ClF3.inp 1 1.0E-12 -15.798766396730631 -CO.inp 1 1.0E-12 -5.345596051312047 -CO2.inp 1 1.0E-12 -8.690387504431438 -CoCl3.inp 1 1.0E-12 -16.594100314731392 -CoF2.inp 1 1.0E-12 -11.547443241215735 -CoF3.inp 1 1.0E-12 -15.407948232172838 -CrCl3.inp 1 1.0E-12 -15.132710281749940 -CrCO6.inp 1 1.0E-12 -34.576169498437160 -CrF3.inp 1 1.0E-12 -14.004516239545429 -CrO3.inp 1 1.0E-12 -12.146404805659911 -CS2.inp 1 1.0E-12 -8.592940346250861 -CsF.inp 1 1.0E-12 -4.419960884406119 -CsH.inp 1 1.0E-12 -1.063894629074952 -CsO.inp 1 1.0E-12 -3.737674449770467 -Cu2.inp 1 1.0E-12 -9.049966469796665 -Cu2O.inp 1 1.0E-12 -12.324387778669172 -Cu2S.inp 1 1.0E-12 -12.422182396318043 -CuCl.inp 1 1.0E-12 -8.869718147657760 -CuCN.inp 1 1.0E-12 -9.578391375357649 -CuF.inp 1 1.0E-12 -8.449431919283848 -CuH.inp 1 1.0E-12 -5.132478991150594 -#EOF diff --git a/tests/xTB/regtest-gfn0-m1/TEST_FILES.toml b/tests/xTB/regtest-gfn0-m1/TEST_FILES.toml new file mode 100644 index 0000000000..8e57da1478 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/TEST_FILES.toml @@ -0,0 +1,90 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"Ag2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.631263715104856}] +"AgCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.656105614629441}] +"Al2O3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.295398776506980}] +"Al2S3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.537418496572164}] +"AlCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.283580896134788}] +"AlF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.067885957879197}] +"AlH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.106412074665100}] +"AlN.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.141534847431983}] +"As4.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.880813017149885}] +"As4S4.inp" = [{matcher="M001", tol=1.0E-12, ref=-22.872057464055302}] +"AsCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.435803981420477}] +"AsCl6-.inp" = [{matcher="M001", tol=1.0E-12, ref=-29.818048280101557}] +"AsH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.126678762349075}] +"Au2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.655921646015543}] +"Au3-.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.068807403896304}] +"AuCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.158110104829015}] +"AuCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.724386307079367}] +"B2H6.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.980523221200243}] +"B3N3H6.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.389643910945438}] +"B4H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.188707800912229}] +"BaF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.439644779878496}] +"BaF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.500688056056161}] +"BaH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.779303536074299}] +"BaO.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.948400164276888}] +"BaS.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.014587341840421}] +"Be2F4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.357839960101053}] +"Be2H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.020034710521830}] +"Be4.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.044968671705266}] +"BeC2H6.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.345348531885099}] +"BeF2O2H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.405411523269862}] +"BeH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.982493715247877}] +"BeS.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.064521785554316}] +"BF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.083983415921962}] +"BH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.991981910789615}] +"BH3CO.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.393510446959798}] +"BH3NH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.612903826706598}] +"BiCl6-.inp" = [{matcher="M001", tol=1.0E-12, ref=-29.880255761850091}] +"BiF.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.319637756140162}] +"BiF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.228089288555330}] +"BiH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.310727186548794}] +"BiO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.976030369313916}] +"Br2.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.305471218854673}] +"BrCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.933305516988935}] +"BrO4-.inp" = [{matcher="M001", tol=1.0E-12, ref=-18.143895499833828}] +"C2H2.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.277118304950072}] +"C2H3N.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.708577737140525}] +"C2H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.423890202352460}] +"C2H6.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.582009082402000}] +"C4H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.468943719153776}] +"C6H6.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.956363044095635}] +"CaCl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.385169244555035}] +"CaF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.491955648438537}] +"CaH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.807855055806783}] +"CdF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.668661446731729}] +"CdMe2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.400756961819425}] +"CF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.587341420459129}] +"CH2O.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.465899467414715}] +"CH2O2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.656800663727012}] +"CH3N.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.689209710746470}] +"CH3OH.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.594829750008087}] +"CH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.357850871204862}] +"Cl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.551100291325884}] +"ClF.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.095206532851648}] +"ClF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.798766396730631}] +"CO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.345596051312047}] +"CO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.690387504431438}] +"CoCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.594100314731392}] +"CoF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.547443241215735}] +"CoF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.407948232172838}] +"CrCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.132710281749940}] +"CrCO6.inp" = [{matcher="M001", tol=1.0E-12, ref=-34.576169498437160}] +"CrF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.004516239545429}] +"CrO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.146404805659911}] +"CS2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.592940346250861}] +"CsF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.419960884406119}] +"CsH.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.063894629074952}] +"CsO.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.737674449770467}] +"Cu2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.049966469796665}] +"Cu2O.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.324387778669172}] +"Cu2S.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.422182396318043}] +"CuCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.869718147657760}] +"CuCN.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.578391375357649}] +"CuF.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.449431919283848}] +"CuH.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.132478991150594}] +#EOF diff --git a/tests/xTB/regtest-gfn0-m2/TEST_FILES b/tests/xTB/regtest-gfn0-m2/TEST_FILES deleted file mode 100644 index 349945e2da..0000000000 --- a/tests/xTB/regtest-gfn0-m2/TEST_FILES +++ /dev/null @@ -1,77 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -F2.inp 1 1.0E-12 -7.632635018296773 -FeCO5.inp 1 1.0E-12 -30.213326638652077 -FeF2.inp 1 1.0E-12 -10.899827896937062 -FeF3.inp 1 1.0E-12 -14.932817719607101 -FeO.inp 1 1.0E-12 -6.353508317657325 -Ferrocen.inp 1 1.0E-12 -29.900969076718681 -GaCl.inp 1 1.0E-12 -5.511320847351819 -GaCl3.inp 1 1.0E-12 -14.197205639153097 -GaF.inp 1 1.0E-12 -5.104905001349492 -GaF2.inp 1 1.0E-12 -8.993759411767522 -GaH3.inp 1 1.0E-12 -2.972103901615085 -GaO.inp 1 1.0E-12 -4.420472481011521 -GeCl4.inp 1 1.0E-12 -19.306956895088959 -GeF3.inp 1 1.0E-12 -13.618052726368164 -GeF4.inp 1 1.0E-12 -17.550214700348132 -GeH4.inp 1 1.0E-12 -4.345057438603186 -GeO.inp 1 1.0E-12 -5.249916206138776 -GeO2.inp 1 1.0E-12 -8.469995746765491 -H2.inp 1 1.0E-12 -1.150083293486590 -H2CO3.inp 1 1.0E-12 -13.045134933122402 -H2O.inp 1 1.0E-12 -4.365738496210814 -H2O2.inp 1 1.0E-12 -7.564973739435472 -H2SO4.inp 1 1.0E-12 -17.370651084846095 -H3PO4.inp 1 1.0E-12 -17.164798711119467 -HBr.inp 1 1.0E-12 -4.210688743918375 -HCBr3.inp 1 1.0E-12 -13.601999381351217 -HCl.inp 1 1.0E-12 -4.842721012662643 -HCN.inp 1 1.0E-12 -5.576306014614847 -HCP.inp 1 1.0E-12 -5.004362845821571 -HF.inp 1 1.0E-12 -4.418713621374969 -HfF.inp 1 1.0E-12 -5.421926256871829 -HfF3.inp 1 1.0E-12 -13.587641428786021 -HfO.inp 1 1.0E-12 -4.808601008743395 -HfO2.inp 1 1.0E-12 -8.203605107535120 -Hg2Cl2.inp 1 1.0E-12 -10.416919578319199 -HgF2.inp 1 1.0E-12 -8.640637525218724 -HgMe2.inp 1 1.0E-12 -8.408637383247637 -HNC.inp 1 1.0E-12 -5.550915939973478 -HNO.inp 1 1.0E-12 -6.655468850008240 -HNO2.inp 1 1.0E-12 -9.952371504849605 -HNO3.inp 1 1.0E-12 -13.234623293551550 -HSH.inp 1 1.0E-12 -4.370927596288474 -HSSH.inp 1 1.0E-12 -7.628180053037110 -I2.inp 1 1.0E-12 -7.030125855363113 -ICl.inp 1 1.0E-12 -7.796551323055112 -IH.inp 1 1.0E-12 -4.068709463855878 -InCl.inp 1 1.0E-12 -5.623225027061940 -InCl3.inp 1 1.0E-12 -14.235003890202949 -InH.inp 1 1.0E-12 -1.868627939813016 -InH3.inp 1 1.0E-12 -2.987994042917570 -InO.inp 1 1.0E-12 -4.489317756184922 -IO4-.inp 1 1.0E-12 -17.972164769117065 -IrF6.inp 1 1.0E-12 -27.274661990720617 -K2S.inp 1 1.0E-12 -4.187998134167476 -K3P.inp 1 1.0E-12 -3.495781174892587 -KBr.inp 1 1.0E-12 -4.126324824362998 -KCl.inp 1 1.0E-12 -4.740300822791907 -KF.inp 1 1.0E-12 -4.358522443121305 -KH.inp 1 1.0E-12 -1.021189465005886 -KI.inp 1 1.0E-12 -3.988171030766765 -Li2.inp 1 1.0E-12 -0.681592290754265 -Li2O.inp 1 1.0E-12 -4.100563703282965 -Li4C4H12.inp 1 1.0E-12 -16.782303162625816 -Li4Cl4.inp 1 1.0E-12 -18.918265839208019 -Li4H4.inp 1 1.0E-12 -4.261695093669868 -Li8.inp 1 1.0E-12 -3.347607550012505 -LiBH4.inp 1 1.0E-12 -4.039030652083176 -LiCl.inp 1 1.0E-12 -4.723988960421055 -LiF.inp 1 1.0E-12 -4.384140976697984 -LiH.inp 1 1.0E-12 -0.994017914517043 -LiSLi.inp 1 1.0E-12 -4.152473589435155 -#EOF diff --git a/tests/xTB/regtest-gfn0-m2/TEST_FILES.toml b/tests/xTB/regtest-gfn0-m2/TEST_FILES.toml new file mode 100644 index 0000000000..0dd7127902 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/TEST_FILES.toml @@ -0,0 +1,77 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"F2.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.632635018296773}] +"FeCO5.inp" = [{matcher="M001", tol=1.0E-12, ref=-30.213326638652077}] +"FeF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.899827896937062}] +"FeF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.932817719607101}] +"FeO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.353508317657325}] +"Ferrocen.inp" = [{matcher="M001", tol=1.0E-12, ref=-29.900969076718681}] +"GaCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.511320847351819}] +"GaCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.197205639153097}] +"GaF.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.104905001349492}] +"GaF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.993759411767522}] +"GaH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.972103901615085}] +"GaO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.420472481011521}] +"GeCl4.inp" = [{matcher="M001", tol=1.0E-12, ref=-19.306956895088959}] +"GeF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.618052726368164}] +"GeF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.550214700348132}] +"GeH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.345057438603186}] +"GeO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.249916206138776}] +"GeO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.469995746765491}] +"H2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.150083293486590}] +"H2CO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.045134933122402}] +"H2O.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.365738496210814}] +"H2O2.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.564973739435472}] +"H2SO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.370651084846095}] +"H3PO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.164798711119467}] +"HBr.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.210688743918375}] +"HCBr3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.601999381351217}] +"HCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.842721012662643}] +"HCN.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.576306014614847}] +"HCP.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.004362845821571}] +"HF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.418713621374969}] +"HfF.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.421926256871829}] +"HfF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.587641428786021}] +"HfO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.808601008743395}] +"HfO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.203605107535120}] +"Hg2Cl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.416919578319199}] +"HgF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.640637525218724}] +"HgMe2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.408637383247637}] +"HNC.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.550915939973478}] +"HNO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.655468850008240}] +"HNO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.952371504849605}] +"HNO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.234623293551550}] +"HSH.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.370927596288474}] +"HSSH.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.628180053037110}] +"I2.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.030125855363113}] +"ICl.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.796551323055112}] +"IH.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.068709463855878}] +"InCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.623225027061940}] +"InCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.235003890202949}] +"InH.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.868627939813016}] +"InH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.987994042917570}] +"InO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.489317756184922}] +"IO4-.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.972164769117065}] +"IrF6.inp" = [{matcher="M001", tol=1.0E-12, ref=-27.274661990720617}] +"K2S.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.187998134167476}] +"K3P.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.495781174892587}] +"KBr.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.126324824362998}] +"KCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.740300822791907}] +"KF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.358522443121305}] +"KH.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.021189465005886}] +"KI.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.988171030766765}] +"Li2.inp" = [{matcher="M001", tol=1.0E-12, ref=-0.681592290754265}] +"Li2O.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.100563703282965}] +"Li4C4H12.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.782303162625816}] +"Li4Cl4.inp" = [{matcher="M001", tol=1.0E-12, ref=-18.918265839208019}] +"Li4H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.261695093669868}] +"Li8.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.347607550012505}] +"LiBH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.039030652083176}] +"LiCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.723988960421055}] +"LiF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.384140976697984}] +"LiH.inp" = [{matcher="M001", tol=1.0E-12, ref=-0.994017914517043}] +"LiSLi.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.152473589435155}] +#EOF diff --git a/tests/xTB/regtest-gfn0-m3/TEST_FILES b/tests/xTB/regtest-gfn0-m3/TEST_FILES deleted file mode 100644 index 273c11a66d..0000000000 --- a/tests/xTB/regtest-gfn0-m3/TEST_FILES +++ /dev/null @@ -1,84 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -Mg4.inp 1 1.0E-12 -2.715983903371630 -MgCl2.inp 1 1.0E-12 -9.392185994748402 -MgF.inp 1 1.0E-12 -4.613693406387473 -MgF2.inp 1 1.0E-12 -8.645705674954456 -MgH2.inp 1 1.0E-12 -1.912928206610772 -MnF2.inp 1 1.0E-12 -10.559413794220760 -MnO.inp 1 1.0E-12 -5.860765650917407 -MnO2.inp 1 1.0E-12 -9.256742514357008 -MnO3F.inp 1 1.0E-12 -16.684359109073359 -MnO4-.inp 1 1.0E-12 -17.541958270265017 -MnS.inp 1 1.0E-12 -5.927588246043929 -MoCO6.inp 1 1.0E-12 -34.629845940884962 -MoF3.inp 1 1.0E-12 -13.936673543174331 -MoH.inp 1 1.0E-12 -2.594110357241473 -MoO2.inp 1 1.0E-12 -8.770567595280022 -MoO3.inp 1 1.0E-12 -12.152826534084852 -N2.inp 1 1.0E-12 -5.781576296367112 -N2H2.inp 1 1.0E-12 -6.878742351560811 -N2H4.inp 1 1.0E-12 -8.019588616765336 -N4.inp 1 1.0E-12 -11.529785733897636 -Na2O.inp 1 1.0E-12 -4.168355280524692 -Na2S.inp 1 1.0E-12 -4.200485930802139 -Na3N.inp 1 1.0E-12 -4.296003567327149 -Na3P.inp 1 1.0E-12 -3.615997302175753 -NaCl.inp 1 1.0E-12 -4.748895884594690 -NaF.inp 1 1.0E-12 -4.410575605754765 -NaH.inp 1 1.0E-12 -1.020505636707076 -NbF3.inp 1 1.0E-12 -13.479454139569158 -NbO.inp 1 1.0E-12 -5.016625981292933 -NbO2.inp 1 1.0E-12 -8.318356431245570 -NbO2F.inp 1 1.0E-12 -12.243061430797399 -NF3.inp 1 1.0E-12 -14.421652239175494 -NH3.inp 1 1.0E-12 -4.573559476694063 -NH4F.inp 1 1.0E-12 -9.002414998136798 -NiCl2.inp 1 1.0E-12 -12.544099842750974 -NiCO4.inp 1 1.0E-12 -25.457273093865908 -NiF2.inp 1 1.0E-12 -11.724393061209515 -NiF3.inp 1 1.0E-12 -15.646153603900787 -NiO.inp 1 1.0E-12 -7.111157404180458 -NiS.inp 1 1.0E-12 -7.175456345814278 -OF2.inp 1 1.0E-12 -10.879327019832553 -OsCO5.inp 1 1.0E-12 -30.079863056563614 -OsO2.inp 1 1.0E-12 -9.598556425249855 -OsO3.inp 1 1.0E-12 -12.962063948352650 -OsO4.inp 1 1.0E-12 -16.318984186922766 -OsOF5.inp 1 1.0E-12 -26.049809112886102 -P2.inp 1 1.0E-12 -4.742227328251882 -PbF3.inp 1 1.0E-12 -13.992700265546024 -PbH4.inp 1 1.0E-12 -4.711782629392657 -PbO.inp 1 1.0E-12 -5.619868993604364 -PbO2.inp 1 1.0E-12 -8.790351770144882 -PdCO4.inp 1 1.0E-12 -25.570814216682621 -PdF.inp 1 1.0E-12 -7.938379429164053 -PdO2.inp 1 1.0E-12 -10.445456561450467 -PF3.inp 1 1.0E-12 -14.045682509417112 -PF5.inp 1 1.0E-12 -21.838587721637325 -PH3.inp 1 1.0E-12 -4.100332253636672 -PLi3.inp 1 1.0E-12 -3.486077000094348 -PtCO4.inp 1 1.0E-12 -25.716827953441189 -PtO.inp 1 1.0E-12 -7.355280342220636 -PtO2.inp 1 1.0E-12 -10.644840822373022 -RbF.inp 1 1.0E-12 -4.351287738094973 -RbH.inp 1 1.0E-12 -1.004375511190642 -RbO.inp 1 1.0E-12 -3.628295805875767 -ReH.inp 1 1.0E-12 -3.282312805590727 -ReO.inp 1 1.0E-12 -6.026263144799509 -ReO2.inp 1 1.0E-12 -9.393111543649690 -ReO3.inp 1 1.0E-12 -12.733873154560291 -ReO3F.inp 1 1.0E-12 -16.772911735593585 -RhF.inp 1 1.0E-12 -7.650334799330444 -RhF4.inp 1 1.0E-12 -19.369671134821047 -RhF6.inp 1 1.0E-12 -27.251851376734006 -RhO.inp 1 1.0E-12 -6.979141995875756 -RuCO5.inp 1 1.0E-12 -30.298110757288910 -RuF.inp 1 1.0E-12 -7.062978906545463 -RuO.inp 1 1.0E-12 -6.424292147117609 -RuO2.inp 1 1.0E-12 -9.841781632387525 -RuO4.inp 1 1.0E-12 -16.446584021379888 -#EOF diff --git a/tests/xTB/regtest-gfn0-m3/TEST_FILES.toml b/tests/xTB/regtest-gfn0-m3/TEST_FILES.toml new file mode 100644 index 0000000000..8c72cf4ead --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/TEST_FILES.toml @@ -0,0 +1,84 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"Mg4.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.715983903371630}] +"MgCl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.392185994748402}] +"MgF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.613693406387473}] +"MgF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.645705674954456}] +"MgH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.912928206610772}] +"MnF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.559413794220760}] +"MnO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.860765650917407}] +"MnO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.256742514357008}] +"MnO3F.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.684359109073359}] +"MnO4-.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.541958270265017}] +"MnS.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.927588246043929}] +"MoCO6.inp" = [{matcher="M001", tol=1.0E-12, ref=-34.629845940884962}] +"MoF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.936673543174331}] +"MoH.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.594110357241473}] +"MoO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.770567595280022}] +"MoO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.152826534084852}] +"N2.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.781576296367112}] +"N2H2.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.878742351560811}] +"N2H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.019588616765336}] +"N4.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.529785733897636}] +"Na2O.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.168355280524692}] +"Na2S.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.200485930802139}] +"Na3N.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.296003567327149}] +"Na3P.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.615997302175753}] +"NaCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.748895884594690}] +"NaF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.410575605754765}] +"NaH.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.020505636707076}] +"NbF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.479454139569158}] +"NbO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.016625981292933}] +"NbO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.318356431245570}] +"NbO2F.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.243061430797399}] +"NF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.421652239175494}] +"NH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.573559476694063}] +"NH4F.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.002414998136798}] +"NiCl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.544099842750974}] +"NiCO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-25.457273093865908}] +"NiF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.724393061209515}] +"NiF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.646153603900787}] +"NiO.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.111157404180458}] +"NiS.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.175456345814278}] +"OF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.879327019832553}] +"OsCO5.inp" = [{matcher="M001", tol=1.0E-12, ref=-30.079863056563614}] +"OsO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.598556425249855}] +"OsO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.962063948352650}] +"OsO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.318984186922766}] +"OsOF5.inp" = [{matcher="M001", tol=1.0E-12, ref=-26.049809112886102}] +"P2.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.742227328251882}] +"PbF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.992700265546024}] +"PbH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.711782629392657}] +"PbO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.619868993604364}] +"PbO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.790351770144882}] +"PdCO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-25.570814216682621}] +"PdF.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.938379429164053}] +"PdO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.445456561450467}] +"PF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.045682509417112}] +"PF5.inp" = [{matcher="M001", tol=1.0E-12, ref=-21.838587721637325}] +"PH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.100332253636672}] +"PLi3.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.486077000094348}] +"PtCO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-25.716827953441189}] +"PtO.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.355280342220636}] +"PtO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.644840822373022}] +"RbF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.351287738094973}] +"RbH.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.004375511190642}] +"RbO.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.628295805875767}] +"ReH.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.282312805590727}] +"ReO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.026263144799509}] +"ReO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.393111543649690}] +"ReO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.733873154560291}] +"ReO3F.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.772911735593585}] +"RhF.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.650334799330444}] +"RhF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-19.369671134821047}] +"RhF6.inp" = [{matcher="M001", tol=1.0E-12, ref=-27.251851376734006}] +"RhO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.979141995875756}] +"RuCO5.inp" = [{matcher="M001", tol=1.0E-12, ref=-30.298110757288910}] +"RuF.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.062978906545463}] +"RuO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.424292147117609}] +"RuO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.841781632387525}] +"RuO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.446584021379888}] +#EOF diff --git a/tests/xTB/regtest-gfn0-m4/TEST_FILES b/tests/xTB/regtest-gfn0-m4/TEST_FILES deleted file mode 100644 index 3c7e8f790c..0000000000 --- a/tests/xTB/regtest-gfn0-m4/TEST_FILES +++ /dev/null @@ -1,84 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -S2.inp 1 1.0E-12 -6.461355443813206 -S5.inp 1 1.0E-12 -16.274468533396192 -SbCl6-.inp 1 1.0E-12 -29.941378325361224 -SbF.inp 1 1.0E-12 -6.379006322048133 -SbF3.inp 1 1.0E-12 -14.271706620205006 -SbH3.inp 1 1.0E-12 -4.311311562895174 -SbO2.inp 1 1.0E-12 -9.012729853751821 -ScCl3.inp 1 1.0E-12 -14.144821578358656 -ScF3.inp 1 1.0E-12 -12.969574295023266 -ScH3.inp 1 1.0E-12 -3.007556259228946 -ScO.inp 1 1.0E-12 -4.374475829468554 -Se8.inp 1 1.0E-12 -26.184770640146663 -SeH2.inp 1 1.0E-12 -4.339622909333335 -SeO.inp 1 1.0E-12 -6.446075974414674 -SeO2.inp 1 1.0E-12 -9.723109943515835 -SF2.inp 1 1.0E-12 -10.905528707603976 -SF4.inp 1 1.0E-12 -18.665198144423545 -SF6.inp 1 1.0E-12 -26.381668678459768 -SiCl4.inp 1 1.0E-12 -19.083033499180846 -SiF4.inp 1 1.0E-12 -17.362111367882271 -SiH4.inp 1 1.0E-12 -4.095031344094614 -SiO2.inp 1 1.0E-12 -8.284352191970831 -SiS2.inp 1 1.0E-12 -8.371990036130896 -SnF3.inp 1 1.0E-12 -13.939607952108730 -SnH4.inp 1 1.0E-12 -4.676043057668040 -SnO.inp 1 1.0E-12 -5.572611668684218 -SnO2.inp 1 1.0E-12 -8.759791867999734 -SrF.inp 1 1.0E-12 -4.458069909304186 -SrF2.inp 1 1.0E-12 -8.500002816108490 -SrH2.inp 1 1.0E-12 -1.782507740946449 -SrO.inp 1 1.0E-12 -3.941307303807754 -SrS.inp 1 1.0E-12 -4.010532015165224 -TaF.inp 1 1.0E-12 -5.709030875182390 -TaF3.inp 1 1.0E-12 -13.601164569781920 -TaO2F.inp 1 1.0E-12 -12.293350218954931 -Tc2O7.inp 1 1.0E-12 -28.526724080047025 -TcO.inp 1 1.0E-12 -5.891748033118366 -TcO3F.inp 1 1.0E-12 -16.552138776566188 -TeF3.inp 1 1.0E-12 -14.687303538641434 -TeH2.inp 1 1.0E-12 -4.262667262421071 -TeO.inp 1 1.0E-12 -6.304468229800690 -TeO2.inp 1 1.0E-12 -9.559796494155519 -TiCl4.inp 1 1.0E-12 -18.967270857177457 -TiCO4.inp 1 1.0E-12 -23.062859923416461 -TiF3.inp 1 1.0E-12 -13.485353630415664 -TiF4.inp 1 1.0E-12 -17.501814459870612 -TiH4.inp 1 1.0E-12 -4.039361045588155 -TiO.inp 1 1.0E-12 -4.766038462125023 -TiO2.inp 1 1.0E-12 -8.196609443801096 -TiS2.inp 1 1.0E-12 -8.278087397456554 -TlCl.inp 1 1.0E-12 -6.197776655677477 -TlCl3.inp 1 1.0E-12 -14.738572716273493 -TlH.inp 1 1.0E-12 -2.412520135454472 -TlH3.inp 1 1.0E-12 -3.477675459032250 -TlO.inp 1 1.0E-12 -5.055671130432899 -VH5.inp 1 1.0E-12 -4.723625919054332 -VO.inp 1 1.0E-12 -5.023485269981506 -VOF3.inp 1 1.0E-12 -16.916594168704215 -WCO6.inp 1 1.0E-12 -34.896020291032862 -WF3.inp 1 1.0E-12 -14.223171403290092 -WH.inp 1 1.0E-12 -2.875185233117483 -WO.inp 1 1.0E-12 -5.716593968790084 -WO2.inp 1 1.0E-12 -9.083343813560194 -WO3.inp 1 1.0E-12 -12.475950537723401 -XeF2.inp 1 1.0E-12 -11.661652457666257 -XeF4.inp 1 1.0E-12 -19.419681315994680 -XeOF4.inp 1 1.0E-12 -22.698387369352094 -YF.inp 1 1.0E-12 -5.086907323947443 -YF3.inp 1 1.0E-12 -12.982963124959410 -YO.inp 1 1.0E-12 -4.448124158988467 -ZnCl2.inp 1 1.0E-12 -9.468954218715655 -ZnF2.inp 1 1.0E-12 -8.664635270732065 -ZnH2.inp 1 1.0E-12 -2.045940205637604 -ZnMe2.inp 1 1.0E-12 -8.387596065458112 -ZrF.inp 1 1.0E-12 -5.413869626440159 -ZrF3.inp 1 1.0E-12 -13.514720719402121 -ZrO.inp 1 1.0E-12 -4.814646247083871 -ZrO2.inp 1 1.0E-12 -8.204712146903827 -#EOF diff --git a/tests/xTB/regtest-gfn0-m4/TEST_FILES.toml b/tests/xTB/regtest-gfn0-m4/TEST_FILES.toml new file mode 100644 index 0000000000..686a5439f4 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TEST_FILES.toml @@ -0,0 +1,84 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"S2.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.461355443813206}] +"S5.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.274468533396192}] +"SbCl6-.inp" = [{matcher="M001", tol=1.0E-12, ref=-29.941378325361224}] +"SbF.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.379006322048133}] +"SbF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.271706620205006}] +"SbH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.311311562895174}] +"SbO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.012729853751821}] +"ScCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.144821578358656}] +"ScF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.969574295023266}] +"ScH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.007556259228946}] +"ScO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.374475829468554}] +"Se8.inp" = [{matcher="M001", tol=1.0E-12, ref=-26.184770640146663}] +"SeH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.339622909333335}] +"SeO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.446075974414674}] +"SeO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.723109943515835}] +"SF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.905528707603976}] +"SF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-18.665198144423545}] +"SF6.inp" = [{matcher="M001", tol=1.0E-12, ref=-26.381668678459768}] +"SiCl4.inp" = [{matcher="M001", tol=1.0E-12, ref=-19.083033499180846}] +"SiF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.362111367882271}] +"SiH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.095031344094614}] +"SiO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.284352191970831}] +"SiS2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.371990036130896}] +"SnF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.939607952108730}] +"SnH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.676043057668040}] +"SnO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.572611668684218}] +"SnO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.759791867999734}] +"SrF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.458069909304186}] +"SrF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.500002816108490}] +"SrH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.782507740946449}] +"SrO.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.941307303807754}] +"SrS.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.010532015165224}] +"TaF.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.709030875182390}] +"TaF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.601164569781920}] +"TaO2F.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.293350218954931}] +"Tc2O7.inp" = [{matcher="M001", tol=1.0E-12, ref=-28.526724080047025}] +"TcO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.891748033118366}] +"TcO3F.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.552138776566188}] +"TeF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.687303538641434}] +"TeH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.262667262421071}] +"TeO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.304468229800690}] +"TeO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.559796494155519}] +"TiCl4.inp" = [{matcher="M001", tol=1.0E-12, ref=-18.967270857177457}] +"TiCO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-23.062859923416461}] +"TiF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.485353630415664}] +"TiF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.501814459870612}] +"TiH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.039361045588155}] +"TiO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.766038462125023}] +"TiO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.196609443801096}] +"TiS2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.278087397456554}] +"TlCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.197776655677477}] +"TlCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.738572716273493}] +"TlH.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.412520135454472}] +"TlH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.477675459032250}] +"TlO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.055671130432899}] +"VH5.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.723625919054332}] +"VO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.023485269981506}] +"VOF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.916594168704215}] +"WCO6.inp" = [{matcher="M001", tol=1.0E-12, ref=-34.896020291032862}] +"WF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.223171403290092}] +"WH.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.875185233117483}] +"WO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.716593968790084}] +"WO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.083343813560194}] +"WO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.475950537723401}] +"XeF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.661652457666257}] +"XeF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-19.419681315994680}] +"XeOF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-22.698387369352094}] +"YF.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.086907323947443}] +"YF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.982963124959410}] +"YO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.448124158988467}] +"ZnCl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.468954218715655}] +"ZnF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.664635270732065}] +"ZnH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.045940205637604}] +"ZnMe2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.387596065458112}] +"ZrF.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.413869626440159}] +"ZrF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.514720719402121}] +"ZrO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.814646247083871}] +"ZrO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.204712146903827}] +#EOF diff --git a/tests/xTB/regtest-gfn0/TEST_FILES b/tests/xTB/regtest-gfn0/TEST_FILES deleted file mode 100644 index 8c4ca70330..0000000000 --- a/tests/xTB/regtest-gfn0/TEST_FILES +++ /dev/null @@ -1,24 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -ch2o_1.inp 1 1.0E-12 -6.46518011482464 -ch2o_2.inp 0 -ch2o_3.inp 1 1.0E-12 -6.46539779335817 -ch2o_4.inp 0 -ch2o_5.inp 0 -ch2o_6.inp 0 -ch2o_7.inp 0 -ch2o_8.inp 0 -ch2o_9.inp 0 -si_kp.inp 0 -si_smear.inp 0 -SiC_virial.inp 0 -SiC-stress.inp 0 -ch2o_eeq.inp 1 1.0E-11 -7.84498782090161 -ch2o_eloc.inp 0 -ch2o_eper.inp 0 -ch2o_ls1.inp 1 1.0E-12 -6.46515972056537 -ch2o_ls2.inp 0 -#EOF diff --git a/tests/xTB/regtest-gfn0/TEST_FILES.toml b/tests/xTB/regtest-gfn0/TEST_FILES.toml new file mode 100644 index 0000000000..c1ade73a41 --- /dev/null +++ b/tests/xTB/regtest-gfn0/TEST_FILES.toml @@ -0,0 +1,24 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +"ch2o_1.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.46518011482464}] +"ch2o_2.inp" = [] +"ch2o_3.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.46539779335817}] +"ch2o_4.inp" = [] +"ch2o_5.inp" = [] +"ch2o_6.inp" = [] +"ch2o_7.inp" = [] +"ch2o_8.inp" = [] +"ch2o_9.inp" = [] +"si_kp.inp" = [] +"si_smear.inp" = [] +"SiC_virial.inp" = [] +"SiC-stress.inp" = [] +"ch2o_eeq.inp" = [{matcher="M001", tol=1.0E-11, ref=-7.84498782090161}] +"ch2o_eloc.inp" = [] +"ch2o_eper.inp" = [] +"ch2o_ls1.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.46515972056537}] +"ch2o_ls2.inp" = [] +#EOF diff --git a/tests/xTB/regtest-gfn1-d/TEST_FILES b/tests/xTB/regtest-gfn1-d/TEST_FILES.toml similarity index 53% rename from tests/xTB/regtest-gfn1-d/TEST_FILES rename to tests/xTB/regtest-gfn1-d/TEST_FILES.toml index d004b112da..14395fdae5 100644 --- a/tests/xTB/regtest-gfn1-d/TEST_FILES +++ b/tests/xTB/regtest-gfn1-d/TEST_FILES.toml @@ -3,16 +3,16 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -ch2o_t01.inp 0 -ch2o_t02.inp 0 -ch2o_t03.inp 0 +"ch2o_t01.inp" = [] +"ch2o_t02.inp" = [] +"ch2o_t03.inp" = [] # -ch2o_t04.inp 0 -ch2o_t05.inp 0 -ch2o_t06.inp 0 +"ch2o_t04.inp" = [] +"ch2o_t05.inp" = [] +"ch2o_t06.inp" = [] # -ch2o_t07.inp 0 -ch2o_t08.inp 0 +"ch2o_t07.inp" = [] +"ch2o_t08.inp" = [] # #ch2o_t09.inp 0 #ch2o_t10.inp 0 diff --git a/tests/xTB/regtest-stda-force/TEST_FILES b/tests/xTB/regtest-stda-force/TEST_FILES.toml similarity index 63% rename from tests/xTB/regtest-stda-force/TEST_FILES rename to tests/xTB/regtest-stda-force/TEST_FILES.toml index cea702fd45..a65221c1d5 100644 --- a/tests/xTB/regtest-stda-force/TEST_FILES +++ b/tests/xTB/regtest-stda-force/TEST_FILES.toml @@ -4,12 +4,12 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -h2o_f12.inp 1 1.0E-12 -5.85052842359978 -h2o_f13.inp 1 1.0E-12 -5.76860088550339 -h2o_f14.inp 1 1.0E-12 -5.76860088550339 +"h2o_f12.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.85052842359978}] +"h2o_f13.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76860088550339}] +"h2o_f14.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76860088550339}] #h2o_f15.inp 1 1.0E-12 0.000000E+00 #h2o_f16.inp 1 1.0E-12 0.000000E+00 #h2o_f17.inp 1 1.0E-12 0.000000E+00 -h2o_f18.inp 1 1.0E-12 -5.76959310723082 +"h2o_f18.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76959310723082}] #h2o_f19.inp 1 1.0E-12 0.000000E+00 #EOF diff --git a/tests/xTB/regtest-stda/TEST_FILES b/tests/xTB/regtest-stda/TEST_FILES deleted file mode 100644 index 6ee9801b4d..0000000000 --- a/tests/xTB/regtest-stda/TEST_FILES +++ /dev/null @@ -1,9 +0,0 @@ -# runs are executed in the same order as in this file -# the second field tells which test should be run in order to compare with the last available output -# e.g. 0 means do not compare anything, running is enough -# 1 compares the last total energy in the file -# for details see cp2k/tools/do_regtest -# -water_xTB.inp 37 2.0E-05 0.125917E+00 -water_xTB_2.inp 37 2.0E-05 0.186821E+00 -#EOF diff --git a/tests/xTB/regtest-stda/TEST_FILES.toml b/tests/xTB/regtest-stda/TEST_FILES.toml new file mode 100644 index 0000000000..cda95f98b3 --- /dev/null +++ b/tests/xTB/regtest-stda/TEST_FILES.toml @@ -0,0 +1,9 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +# +"water_xTB.inp" = [{matcher="M037", tol=2.0E-05, ref=0.125917E+00}] +"water_xTB_2.inp" = [{matcher="M037", tol=2.0E-05, ref=0.186821E+00}] +#EOF