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cp2k/tests/Fist/regtest-excl-R/TEST_FILES.toml
Ole Schütt 3d0b1c90e6 Tests: Convert TEST_TYPES to matchers.py
2025-03-01 19:07:38 +01:00

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# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 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
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