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25 lines
1.2 KiB
TOML
25 lines
1.2 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_check1.inp" = [{matcher="M086", tol=1e-08, ref=0.908927636671E+00}]
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"h2o_check2.inp" = [{matcher="M082", tol=1e-06, ref=0.00000058}]
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#
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"h2o_dip40.inp" = []
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"h2o_dip41.inp" = []
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"h2o_dip42.inp" = []
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"h2o_dip43.inp" = []
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"ch2o_dip44.inp" = []
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"ch2o_dip45.inp" = []
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"ch2o_dip46.inp" = []
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"ch2o_dip47.inp" = []
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"h2o_xc_dip40.inp" = []
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"h2o_xc_dip41.inp" = []
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"h2o_xc_dip42.inp" = []
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"h2o_xc_dip43.inp" = []
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"ch2o_xc_dip44.inp" = []
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"ch2o_xc_dip45.inp" = []
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"ch2o_xc_dip46.inp" = []
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"ch2o_xc_dip47.inp" = []
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#EOF
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