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Tests: Convert TEST_TYPES to matchers.py
This commit is contained in:
Ole Schütt
Ole Schütt
parent
04b4585a6a
commit
3d0b1c90e6
728 changed files with 6818 additions and 6752 deletions
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@ -1,109 +0,0 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. # 35 1e-12 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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# tests ATOMIC code
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Ac.inp 35 1e-12 -24338.791030114236
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Ag.inp 35 1e-12 -5315.691187428922
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Al.inp 35 1e-12 -242.815232497784
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Am.inp 35 1e-12 -30427.792798442733
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Ar.inp 35 1e-12 -526.694446799817
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As.inp 35 1e-12 -2260.822276847683
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At.inp 35 1e-12 -21838.167125322823
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Au.inp 35 1e-12 -19017.203789898376
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Ba.inp 35 1e-12 -8135.267022793152
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Be.inp 35 1e-12 -12.028666750855
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Bi.inp 35 1e-12 -21538.492056252682
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B.inp 35 4e-12 -24.642996122824
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Bk.inp 35 1e-12 -29092.102935137129
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Br.inp 35 1e-12 -2573.230344502089
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Ca.inp 35 1e-12 -36.624348718726
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Cd.inp 35 1e-12 -4755.162250522530
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Ce.inp 35 1e-12 -7580.953295739660
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Cf.inp 35 1e-12 -32945.088998311236
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C.inp 35 1e-12 -37.800453482378
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Cl.inp 35 1e-12 -12.014421996940
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Cm.inp 35 1e-12 -32145.587504856194
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Co.inp 35 1e-12 -1380.064008932941
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Cr.inp 35 1e-12 -1048.280115347609
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Cs.inp 35 1e-12 -7783.852858867027
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Cu.inp 35 1e-12 -1660.947580362269
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Dy.inp 35 1e-12 -12424.359254432462
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Er.inp 35 1e-12 -13365.376348109839
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Es.inp 35 1e-12 -28975.418149043584
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Eu.inp 35 1e-12 -11038.900942216243
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Fe.inp 35 1e-12 -1269.185907354050
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F.inp 35 1e-12 -24.155930244393
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Fm.inp 35 1e-12 -31274.345815344659
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Fr.inp 35 1e-12 -24256.533496930944
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Ga.inp 35 1e-12 -141.305136524845
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Gd.inp 35 1e-12 -10382.687670791604
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Ge.inp 35 1e-12 -2076.605271023545
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He.inp 35 1e-12 -2.855160426154
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Hf.inp 35 1e-12 -14315.157855084748
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Hg.inp 35 1e-12 -18489.969415112271
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H.inp 35 1e-12 -0.457648648451
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Ho.inp 35 1e-12 -12061.463640656326
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I.inp 35 1e-12 -6277.337937891358
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In.inp 35 1e-12 -5742.002592064516
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Ir.inp 35 1e-12 -16809.392853649279
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K.inp 35 1e-12 -599.894767798057
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Kr.inp 35 1e-12 -1202.238539503363
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La.inp 35 1e-12 -8907.178393448085
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Li.inp 35 1e-12 -7.448964316275
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Lr.inp 35 1e-12 -33560.761446558608
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Lu.inp 35 1e-12 -13847.754838320039
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Md.inp 35 1e-12 -32034.920390459069
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Mg.inp 35 1e-12 -199.838235999813
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Mn.inp 35 1e-12 -1148.426745992361
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Mo.inp 35 1e-12 -7.280764062212
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Na.inp 35 1e-12 -162.164361900047
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Nb.inp 35 1e-12 -3788.706944734586
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Nd.inp 35 1e-12 -9285.360557295497
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Ne.inp 35 1e-12 -128.741292431383
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Ni.inp 35 1e-12 -1507.584369129009
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N.inp 35 1e-12 -54.324392743876
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No.inp 35 1e-12 -32781.062987846963
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Np.inp 35 1e-12 -26324.227023421838
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O.inp 35 1e-12 -74.916452218172
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Os.inp 35 1e-12 -16293.593739778924
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Pa.inp 35 1e-12 -25009.637645804374
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Pb.inp 35 1e-12 -19523.620036653581
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Pd.inp 35 1e-12 -4937.941493761939
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P.inp 35 1e-12 -341.025422074612
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Pm.inp 35 1e-12 -9651.249736044852
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Po.inp 35 1e-12 -20670.502303047491
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Pr.inp 35 1e-12 -8895.969300207891
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Pt.inp 35 1e-12 -16995.855824396451
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Pu.inp 35 1e-12 -27028.459891878771
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Ra.inp 35 1e-12 -14723.104398983784
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Rb.inp 35 1e-12 -2936.319637163677
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Re.inp 35 1e-12 -15779.783125021524
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Rh.inp 35 1e-12 -4682.991529519688
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Rn.inp 35 1e-12 -21819.776384259414
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Ru.inp 35 1e-12 -4438.882360361475
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Sb.inp 35 1e-12 -6310.230407621436
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Sc.inp 35 1e-12 -758.665287388325
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Se.inp 35 1e-12 -2401.120959563841
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Si.inp 35 1e-12 -289.360567005378
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S.inp 35 1e-12 -398.093297681921
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Sm.inp 35 1e-12 -10038.122558654788
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Sn.inp 35 1e-12 -6019.814831869649
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Sr.inp 35 1e-12 -3129.388218546485
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Ta.inp 35 1e-12 -14795.474901677364
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Tb.inp 35 1e-12 -11229.649115708382
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Tc.inp 35 1e-12 -4206.714144398905
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Te.inp 35 1e-12 -6614.277191170443
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Th.inp 35 1e-12 -24362.665311390039
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Ti.inp 35 1e-12 -849.069869775765
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Tl.inp 35 1e-12 -18964.980392422782
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Tm.inp 35 1e-12 -12943.673231341332
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U.inp 35 1e-12 -25598.130377186080
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V.inp 35 1e-12 -941.660675122609
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W.inp 35 1e-12 -15283.018032218348
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Xe.inp 35 1e-12 -5307.534782330825
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Yb.inp 35 1e-12 -13395.794054369167
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Y.inp 35 1e-12 -3333.557345854181
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Zn.inp 35 1e-12 -1699.535304184783
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Zr.inp 35 1e-12 -3536.662607697585
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#EOF
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109
tests/ATOM/regtest-1/TEST_FILES.toml
Normal file
109
tests/ATOM/regtest-1/TEST_FILES.toml
Normal file
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@ -0,0 +1,109 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. # 35 1e-12 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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# tests ATOMIC code
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"Ac.inp" = [{matcher="M035", tol=1e-12, ref=-24338.791030114236}]
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"Ag.inp" = [{matcher="M035", tol=1e-12, ref=-5315.691187428922}]
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"Al.inp" = [{matcher="M035", tol=1e-12, ref=-242.815232497784}]
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"Am.inp" = [{matcher="M035", tol=1e-12, ref=-30427.792798442733}]
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"Ar.inp" = [{matcher="M035", tol=1e-12, ref=-526.694446799817}]
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"As.inp" = [{matcher="M035", tol=1e-12, ref=-2260.822276847683}]
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"At.inp" = [{matcher="M035", tol=1e-12, ref=-21838.167125322823}]
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"Au.inp" = [{matcher="M035", tol=1e-12, ref=-19017.203789898376}]
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"Ba.inp" = [{matcher="M035", tol=1e-12, ref=-8135.267022793152}]
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"Be.inp" = [{matcher="M035", tol=1e-12, ref=-12.028666750855}]
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"Bi.inp" = [{matcher="M035", tol=1e-12, ref=-21538.492056252682}]
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"B.inp" = [{matcher="M035", tol=4e-12, ref=-24.642996122824}]
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"Bk.inp" = [{matcher="M035", tol=1e-12, ref=-29092.102935137129}]
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"Br.inp" = [{matcher="M035", tol=1e-12, ref=-2573.230344502089}]
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"Ca.inp" = [{matcher="M035", tol=1e-12, ref=-36.624348718726}]
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"Cd.inp" = [{matcher="M035", tol=1e-12, ref=-4755.162250522530}]
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"Ce.inp" = [{matcher="M035", tol=1e-12, ref=-7580.953295739660}]
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"Cf.inp" = [{matcher="M035", tol=1e-12, ref=-32945.088998311236}]
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"C.inp" = [{matcher="M035", tol=1e-12, ref=-37.800453482378}]
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"Cl.inp" = [{matcher="M035", tol=1e-12, ref=-12.014421996940}]
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"Cm.inp" = [{matcher="M035", tol=1e-12, ref=-32145.587504856194}]
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"Co.inp" = [{matcher="M035", tol=1e-12, ref=-1380.064008932941}]
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"Cr.inp" = [{matcher="M035", tol=1e-12, ref=-1048.280115347609}]
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"Cs.inp" = [{matcher="M035", tol=1e-12, ref=-7783.852858867027}]
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"Cu.inp" = [{matcher="M035", tol=1e-12, ref=-1660.947580362269}]
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"Dy.inp" = [{matcher="M035", tol=1e-12, ref=-12424.359254432462}]
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"Er.inp" = [{matcher="M035", tol=1e-12, ref=-13365.376348109839}]
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"Es.inp" = [{matcher="M035", tol=1e-12, ref=-28975.418149043584}]
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"Eu.inp" = [{matcher="M035", tol=1e-12, ref=-11038.900942216243}]
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"Fe.inp" = [{matcher="M035", tol=1e-12, ref=-1269.185907354050}]
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"F.inp" = [{matcher="M035", tol=1e-12, ref=-24.155930244393}]
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"Fm.inp" = [{matcher="M035", tol=1e-12, ref=-31274.345815344659}]
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"Fr.inp" = [{matcher="M035", tol=1e-12, ref=-24256.533496930944}]
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"Ga.inp" = [{matcher="M035", tol=1e-12, ref=-141.305136524845}]
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"Gd.inp" = [{matcher="M035", tol=1e-12, ref=-10382.687670791604}]
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"Ge.inp" = [{matcher="M035", tol=1e-12, ref=-2076.605271023545}]
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"He.inp" = [{matcher="M035", tol=1e-12, ref=-2.855160426154}]
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"Hf.inp" = [{matcher="M035", tol=1e-12, ref=-14315.157855084748}]
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"Hg.inp" = [{matcher="M035", tol=1e-12, ref=-18489.969415112271}]
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"H.inp" = [{matcher="M035", tol=1e-12, ref=-0.457648648451}]
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"Ho.inp" = [{matcher="M035", tol=1e-12, ref=-12061.463640656326}]
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"I.inp" = [{matcher="M035", tol=1e-12, ref=-6277.337937891358}]
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"In.inp" = [{matcher="M035", tol=1e-12, ref=-5742.002592064516}]
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"Ir.inp" = [{matcher="M035", tol=1e-12, ref=-16809.392853649279}]
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"K.inp" = [{matcher="M035", tol=1e-12, ref=-599.894767798057}]
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"Kr.inp" = [{matcher="M035", tol=1e-12, ref=-1202.238539503363}]
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"La.inp" = [{matcher="M035", tol=1e-12, ref=-8907.178393448085}]
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"Li.inp" = [{matcher="M035", tol=1e-12, ref=-7.448964316275}]
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"Lr.inp" = [{matcher="M035", tol=1e-12, ref=-33560.761446558608}]
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"Lu.inp" = [{matcher="M035", tol=1e-12, ref=-13847.754838320039}]
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"Md.inp" = [{matcher="M035", tol=1e-12, ref=-32034.920390459069}]
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"Mg.inp" = [{matcher="M035", tol=1e-12, ref=-199.838235999813}]
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"Mn.inp" = [{matcher="M035", tol=1e-12, ref=-1148.426745992361}]
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"Mo.inp" = [{matcher="M035", tol=1e-12, ref=-7.280764062212}]
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"Na.inp" = [{matcher="M035", tol=1e-12, ref=-162.164361900047}]
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"Nb.inp" = [{matcher="M035", tol=1e-12, ref=-3788.706944734586}]
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"Nd.inp" = [{matcher="M035", tol=1e-12, ref=-9285.360557295497}]
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"Ne.inp" = [{matcher="M035", tol=1e-12, ref=-128.741292431383}]
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"Ni.inp" = [{matcher="M035", tol=1e-12, ref=-1507.584369129009}]
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"N.inp" = [{matcher="M035", tol=1e-12, ref=-54.324392743876}]
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"No.inp" = [{matcher="M035", tol=1e-12, ref=-32781.062987846963}]
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"Np.inp" = [{matcher="M035", tol=1e-12, ref=-26324.227023421838}]
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"O.inp" = [{matcher="M035", tol=1e-12, ref=-74.916452218172}]
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"Os.inp" = [{matcher="M035", tol=1e-12, ref=-16293.593739778924}]
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"Pa.inp" = [{matcher="M035", tol=1e-12, ref=-25009.637645804374}]
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"Pb.inp" = [{matcher="M035", tol=1e-12, ref=-19523.620036653581}]
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"Pd.inp" = [{matcher="M035", tol=1e-12, ref=-4937.941493761939}]
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"P.inp" = [{matcher="M035", tol=1e-12, ref=-341.025422074612}]
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"Pm.inp" = [{matcher="M035", tol=1e-12, ref=-9651.249736044852}]
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"Po.inp" = [{matcher="M035", tol=1e-12, ref=-20670.502303047491}]
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"Pr.inp" = [{matcher="M035", tol=1e-12, ref=-8895.969300207891}]
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"Pt.inp" = [{matcher="M035", tol=1e-12, ref=-16995.855824396451}]
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"Pu.inp" = [{matcher="M035", tol=1e-12, ref=-27028.459891878771}]
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"Ra.inp" = [{matcher="M035", tol=1e-12, ref=-14723.104398983784}]
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"Rb.inp" = [{matcher="M035", tol=1e-12, ref=-2936.319637163677}]
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"Re.inp" = [{matcher="M035", tol=1e-12, ref=-15779.783125021524}]
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"Rh.inp" = [{matcher="M035", tol=1e-12, ref=-4682.991529519688}]
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"Rn.inp" = [{matcher="M035", tol=1e-12, ref=-21819.776384259414}]
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"Ru.inp" = [{matcher="M035", tol=1e-12, ref=-4438.882360361475}]
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"Sb.inp" = [{matcher="M035", tol=1e-12, ref=-6310.230407621436}]
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"Sc.inp" = [{matcher="M035", tol=1e-12, ref=-758.665287388325}]
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"Se.inp" = [{matcher="M035", tol=1e-12, ref=-2401.120959563841}]
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"Si.inp" = [{matcher="M035", tol=1e-12, ref=-289.360567005378}]
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"S.inp" = [{matcher="M035", tol=1e-12, ref=-398.093297681921}]
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"Sm.inp" = [{matcher="M035", tol=1e-12, ref=-10038.122558654788}]
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"Sn.inp" = [{matcher="M035", tol=1e-12, ref=-6019.814831869649}]
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"Sr.inp" = [{matcher="M035", tol=1e-12, ref=-3129.388218546485}]
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"Ta.inp" = [{matcher="M035", tol=1e-12, ref=-14795.474901677364}]
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"Tb.inp" = [{matcher="M035", tol=1e-12, ref=-11229.649115708382}]
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"Tc.inp" = [{matcher="M035", tol=1e-12, ref=-4206.714144398905}]
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"Te.inp" = [{matcher="M035", tol=1e-12, ref=-6614.277191170443}]
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"Th.inp" = [{matcher="M035", tol=1e-12, ref=-24362.665311390039}]
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"Ti.inp" = [{matcher="M035", tol=1e-12, ref=-849.069869775765}]
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"Tl.inp" = [{matcher="M035", tol=1e-12, ref=-18964.980392422782}]
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"Tm.inp" = [{matcher="M035", tol=1e-12, ref=-12943.673231341332}]
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"U.inp" = [{matcher="M035", tol=1e-12, ref=-25598.130377186080}]
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"V.inp" = [{matcher="M035", tol=1e-12, ref=-941.660675122609}]
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"W.inp" = [{matcher="M035", tol=1e-12, ref=-15283.018032218348}]
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"Xe.inp" = [{matcher="M035", tol=1e-12, ref=-5307.534782330825}]
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"Yb.inp" = [{matcher="M035", tol=1e-12, ref=-13395.794054369167}]
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"Y.inp" = [{matcher="M035", tol=1e-12, ref=-3333.557345854181}]
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"Zn.inp" = [{matcher="M035", tol=1e-12, ref=-1699.535304184783}]
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"Zr.inp" = [{matcher="M035", tol=1e-12, ref=-3536.662607697585}]
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#EOF
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@ -1,50 +0,0 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. # 35 compares the last total energy in the file
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# e.g. # 46 compares final value of Powell optimization
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# for details see cp2k/tools/do_regtest
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# tests ATOMIC code LSD version
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H.inp 35 1e-12 -0.499999999830
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He_1.inp 35 1e-12 -1.399307796698
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He_2.inp 35 1e-12 -1.336212351224
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He_3.inp 35 1e-12 -1.416270865184
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He_5.inp 35 1e-11 -1.408879880895
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F_1.inp 35 1e-12 -24.171954774816
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F_2.inp 35 1e-12 -24.171954774816
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F_3.inp 35 1e-12 -24.171954774816
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F_4.inp 35 1e-12 -23.517790822114
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F_5.inp 35 1e-12 -23.437623684262
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U.inp 35 1e-12 -25598.253318868672
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Ru.inp 46 1e-12 -15.9518066199
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Ru_basis.inp 35 1e-12 -15.951806619855
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Ru_conf.inp 46 1e-12 -15.9897774741
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#
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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
|
||||
50
tests/ATOM/regtest-2/TEST_FILES.toml
Normal file
50
tests/ATOM/regtest-2/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
|
|
@ -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
|
||||
25
tests/ATOM/regtest-pseudo/TEST_FILES.toml
Normal file
25
tests/ATOM/regtest-pseudo/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
10
tests/DFTB/regtest-debug/TEST_FILES.toml
Normal file
10
tests/DFTB/regtest-debug/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
30
tests/DFTB/regtest-nonscc/TEST_FILES.toml
Normal file
30
tests/DFTB/regtest-nonscc/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
10
tests/DFTB/regtest-scc-2/TEST_FILES.toml
Normal file
10
tests/DFTB/regtest-scc-2/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
58
tests/DFTB/regtest-scc/TEST_FILES.toml
Normal file
58
tests/DFTB/regtest-scc/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
8
tests/DFTB/regtest-vdw/TEST_FILES.toml
Normal file
8
tests/DFTB/regtest-vdw/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
15
tests/FARMING/regtest-1/TEST_FILES.toml
Normal file
15
tests/FARMING/regtest-1/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
|
|
@ -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
|
||||
|
|
@ -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
|
||||
|
|
@ -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
|
||||
|
|
@ -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
|
||||
32
tests/Fist/regtest-1-1/TEST_FILES.toml
Normal file
32
tests/Fist/regtest-1-1/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
34
tests/Fist/regtest-1-2/TEST_FILES.toml
Normal file
34
tests/Fist/regtest-1-2/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
33
tests/Fist/regtest-1-3/TEST_FILES.toml
Normal file
33
tests/Fist/regtest-1-3/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
33
tests/Fist/regtest-1-4/TEST_FILES.toml
Normal file
33
tests/Fist/regtest-1-4/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
23
tests/Fist/regtest-10/TEST_FILES.toml
Normal file
23
tests/Fist/regtest-10/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
15
tests/Fist/regtest-11/TEST_FILES.toml
Normal file
15
tests/Fist/regtest-11/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
75
tests/Fist/regtest-12/TEST_FILES.toml
Normal file
75
tests/Fist/regtest-12/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
17
tests/Fist/regtest-13/TEST_FILES.toml
Normal file
17
tests/Fist/regtest-13/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
29
tests/Fist/regtest-14/TEST_FILES.toml
Normal file
29
tests/Fist/regtest-14/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
17
tests/Fist/regtest-15/TEST_FILES.toml
Normal file
17
tests/Fist/regtest-15/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
9
tests/Fist/regtest-16/TEST_FILES.toml
Normal file
9
tests/Fist/regtest-16/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
32
tests/Fist/regtest-2/TEST_FILES.toml
Normal file
32
tests/Fist/regtest-2/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
39
tests/Fist/regtest-3/TEST_FILES.toml
Normal file
39
tests/Fist/regtest-3/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
74
tests/Fist/regtest-4/TEST_FILES.toml
Normal file
74
tests/Fist/regtest-4/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
19
tests/Fist/regtest-5-vib/TEST_FILES.toml
Normal file
19
tests/Fist/regtest-5-vib/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
32
tests/Fist/regtest-5/TEST_FILES.toml
Normal file
32
tests/Fist/regtest-5/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
51
tests/Fist/regtest-6/TEST_FILES.toml
Normal file
51
tests/Fist/regtest-6/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
69
tests/Fist/regtest-7-1/TEST_FILES.toml
Normal file
69
tests/Fist/regtest-7-1/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
72
tests/Fist/regtest-7-2/TEST_FILES.toml
Normal file
72
tests/Fist/regtest-7-2/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
9
tests/Fist/regtest-8/TEST_FILES.toml
Normal file
9
tests/Fist/regtest-8/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
15
tests/Fist/regtest-9/TEST_FILES.toml
Normal file
15
tests/Fist/regtest-9/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
4
tests/Fist/regtest-allegro/TEST_FILES.toml
Normal file
4
tests/Fist/regtest-allegro/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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}]
|
||||
|
|
@ -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
|
||||
71
tests/Fist/regtest-excl-G/TEST_FILES.toml
Normal file
71
tests/Fist/regtest-excl-G/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
71
tests/Fist/regtest-excl-R/TEST_FILES.toml
Normal file
71
tests/Fist/regtest-excl-R/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -1,5 +0,0 @@
|
|||
# ANGULAR VELOCITY
|
||||
efield.inp 0
|
||||
dfield.inp 0
|
||||
efield_md.inp 2 1.0E-14 0.374760458659E-02
|
||||
#EOF
|
||||
5
tests/Fist/regtest-field/TEST_FILES.toml
Normal file
5
tests/Fist/regtest-field/TEST_FILES.toml
Normal file
|
|
@ -0,0 +1,5 @@
|
|||
# ANGULAR VELOCITY
|
||||
"efield.inp" = []
|
||||
"dfield.inp" = []
|
||||
"efield_md.inp" = [{matcher="M002", tol=1.0E-14, ref=0.374760458659E-02}]
|
||||
#EOF
|
||||
|
|
@ -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
|
||||
37
tests/Fist/regtest-gauss/TEST_FILES.toml
Normal file
37
tests/Fist/regtest-gauss/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
4
tests/Fist/regtest-nequip/TEST_FILES.toml
Normal file
4
tests/Fist/regtest-nequip/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
61
tests/Fist/regtest-opt/TEST_FILES.toml
Normal file
61
tests/Fist/regtest-opt/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
|
|
@ -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
|
||||
27
tests/Fist/regtest-pol/TEST_FILES.toml
Normal file
27
tests/Fist/regtest-pol/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
# Test of QUIP package from http://www.libatoms.org
|
||||
Quip_Cu_LJ.inp 11 1.0E-14 1232949.871903293998912
|
||||
#EOF
|
||||
3
tests/Fist/regtest-quip/TEST_FILES.toml
Normal file
3
tests/Fist/regtest-quip/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
|
|
@ -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
|
||||
6
tests/Fist/regtest-water/TEST_FILES.toml
Normal file
6
tests/Fist/regtest-water/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
47
tests/LIBTEST/TEST_FILES.toml
Normal file
47
tests/LIBTEST/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -1 +0,0 @@
|
|||
test_01.inp 0
|
||||
1
tests/LIBTEST/libbqb/TEST_FILES.toml
Normal file
1
tests/LIBTEST/libbqb/TEST_FILES.toml
Normal file
|
|
@ -0,0 +1 @@
|
|||
"test_01.inp" = []
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
test_01.inp 0
|
||||
test_02.inp 0
|
||||
2
tests/LIBTEST/libvori/TEST_FILES.toml
Normal file
2
tests/LIBTEST/libvori/TEST_FILES.toml
Normal file
|
|
@ -0,0 +1,2 @@
|
|||
"test_01.inp" = []
|
||||
"test_02.inp" = []
|
||||
|
|
@ -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
|
||||
|
|
@ -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
|
||||
10
tests/NEB/regtest-1/TEST_FILES.toml
Normal file
10
tests/NEB/regtest-1/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
12
tests/NEB/regtest-2/TEST_FILES.toml
Normal file
12
tests/NEB/regtest-2/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
8
tests/NEB/regtest-3/TEST_FILES.toml
Normal file
8
tests/NEB/regtest-3/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
Some files were not shown because too many files have changed in this diff Show more
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Reference in a new issue