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37 lines
3.4 KiB
TOML
37 lines
3.4 KiB
TOML
# 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. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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"h2o_dip12.inp" = [{matcher="M086", tol=1e-08, ref=0.197550892244E+00}]
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"h2o_dip13.inp" = [{matcher="M086", tol=1e-08, ref=0.149038318612E+00}]
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"h2o_dip13b.inp" = [{matcher="M086", tol=1e-08, ref=0.151671831678E+00}]
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"h2o_dip13c.inp" = [{matcher="M086", tol=1e-08, ref=0.168627194788E+00}]
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"h2o_dip14.inp" = [{matcher="M086", tol=1e-08, ref=0.815745822946E+00}]
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"h2o_dip15.inp" = [{matcher="M086", tol=1e-08, ref=0.176996979844E+00}]
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"h2o_dip15b.inp" = [{matcher="M086", tol=1e-08, ref=0.153260708546E+00}]
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"h2o_dip16.inp" = [{matcher="M086", tol=1e-08, ref=0.157128093302E+00}]
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"h2o_dip16b.inp" = [{matcher="M086", tol=1e-08, ref=0.131279651123E+00}]
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"h2o_dip17.inp" = [{matcher="M086", tol=1e-08, ref=0.105779050446E+00}]
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"h2o_dip18.inp" = [{matcher="M086", tol=1e-08, ref=0.164232838981E+00}]
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"h2o_dip19.inp" = [{matcher="M086", tol=1e-08, ref=0.132011222619E+00}]
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"h2o_dip20.inp" = [{matcher="M086", tol=1e-05, ref=0.260620397228E+00}]
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"h2o_dip21.inp" = [{matcher="M086", tol=1e-08, ref=0.176823912039E+00}]
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"h2o_dip22.inp" = [{matcher="M086", tol=1e-08, ref=0.135209164224E+00}]
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"h2o_dip23.inp" = [{matcher="M086", tol=1e-08, ref=0.292668779126E+00}]
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"h2o_dip24.inp" = [{matcher="M086", tol=1e-04, ref=0.143426397582E+00}]
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"h2o_dip25.inp" = [{matcher="M086", tol=1e-08, ref=0.149038318612E+00}]
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"h2o_dip26.inp" = [{matcher="M086", tol=1e-05, ref=0.857182943913E+00}]
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"h2o_dip27.inp" = [{matcher="M086", tol=1e-05, ref=0.853584233090E+00}]
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"h2o_dip28.inp" = [{matcher="M086", tol=1e-05, ref=0.844810630096E+00}]
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#h2o_dip29.inp 86 1e-05 0.000000000000E+00 *EC - PBE0 - PADE HARRIS Basis
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#h2o_dip30.inp 86 1e-05 0.000000000000E+00 *EC - PADE - PBE HARRIS Basis
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#h2o_dip31.inp 86 1e-05 0.000000000000E+00 *EC - HF - PADE HARRIS Basis
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"h2o_dip32.inp" = [{matcher="M086", tol=1e-05, ref=0.748223258169E+00}]
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#h2o_dip33.inp 86 1e-05 0.000000000000E+00 *EC - PBE0 - PBE HARRIS Basis
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#h2o_dip34.inp 86 1e-05 0.000000000000E+00 *EC - PBE0/ADMM - PBE HARRIS Basis
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"h2o_dip35.inp" = [{matcher="M086", tol=1e-05, ref=0.152224994600E+00}]
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"h2o_dip36.inp" = [{matcher="M086", tol=1e-05, ref=0.152225078230E+00}]
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"h2o_dip37.inp" = [{matcher="M086", tol=1e-05, ref=0.147731573255E+00}]
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"h2o_dip38.inp" = [{matcher="M086", tol=1e-05, ref=-0.157891570814E+00}]
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#EOF
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