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Adjust three tolerances (#5213)

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Ole Schütt 2026-05-16 12:09:22 +02:00 • committed by GitHub
parent a58acb6329
commit a91f8bf3b4
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3 changed files with 3 additions and 3 deletions
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2
tests/QS/regtest-acc-2/TEST_FILES.toml
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@ -21,5 +21,5 @@
"h2o-admm-gapw-pbe-stress-debug-1.inp" = []
"h2o-admm-gapw-pbe-fine-full-stress-1.inp" = [{matcher="M011", tol=1e-08, ref=-21.232340399380355},
{matcher="M031", tol=1e-08, ref=-2.30286055874E+05}]
"O2-admmq-gapw-open-shell-accurate-stress.inp" = [{matcher="M031", tol=1e-8, ref=2.63229738045E+03}]
"O2-admmq-gapw-open-shell-accurate-stress.inp" = [{matcher="M031", tol=2e-8, ref=2.63229738045E+03}]
#EOF

2
tests/QS/regtest-tddfpt-4/TEST_FILES.toml
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@ -21,7 +21,7 @@
"test08.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.103120E+01},
{matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53475506E+00}]
"test09.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101371E+01},
{matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-05, ref=0.52917241E+00}]
{matcher="TDDFPT_Check_Osc_Strength", tol=2.0E-05, ref=0.52917241E+00}]
"test10.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.997064E+00},
{matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-05, ref=0.550257E+00}]
"test11.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105541E+01},

2
tests/xTB/regtest-3-spglib/TEST_FILES.toml
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@ -3,6 +3,6 @@
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"si_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.74208554419625},
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"si_uks_kp_tblite_mixer_spglib.inp" = [{matcher="E_total", tol=1.0E-7, ref=-14.73197199673074},
"si_uks_kp_tblite_mixer_spglib.inp" = [{matcher="E_total", tol=2.0E-7, ref=-14.73197199673074},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
#EOF