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22 lines
1.4 KiB
TOML
22 lines
1.4 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_pbe0.inp" = [{matcher="M060", tol=1e-05, ref=0.411901963703}]
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"h2o_pbe0_admm.inp" = [{matcher="M060", tol=1e-05, ref=0.426369189904}]
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#
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"h2o_HSE06.inp" = [{matcher="M060", tol=1e-05, ref=0.445432754543}]
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"h2o_HSE06_admm.inp" = [{matcher="M060", tol=1e-05, ref=0.442023635799}]
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#h2o_B88_mixcl.inp functional B88_LR 60 1e-05 0.000000000000E+00
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#h2o_B88_mixcl_admm.inp functional B88_LR 60 1e-05 0.000000000000E+00
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"h2o_pbe0TC.inp" = [{matcher="M060", tol=1e-05, ref=0.430192264863}]
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"h2o_pbe0TC_admm.inp" = [{matcher="M060", tol=3e-05, ref=0.390384448833}]
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#h2o_B88_mixcl_TC_admm.inp functional B88_LR 60 1e-05 0.000000000000E+00
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#h2o_B88_mixcl_TC.inp functional B88_LR 60 1e-05 0.000000000000E+00
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#h2o_pbe0TC_LRC.inp functional LRC
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#h2o_pbe0TC_LRC_admm.inp functional LRC
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#h2o_mgga_VV3_mixcl_admm.inp functional mgga
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#h2o_mgga_VV3_mixcl.inp functional mgga
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#EOF
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