From a91f8bf3b468f8fa755668bf2e21c7f2636dc231 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Sat, 16 May 2026 12:09:22 +0200 Subject: [PATCH] Adjust three tolerances (#5213) --- tests/QS/regtest-acc-2/TEST_FILES.toml | 2 +- tests/QS/regtest-tddfpt-4/TEST_FILES.toml | 2 +- tests/xTB/regtest-3-spglib/TEST_FILES.toml | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/QS/regtest-acc-2/TEST_FILES.toml b/tests/QS/regtest-acc-2/TEST_FILES.toml index 8a21c129d5..7d66795670 100644 --- a/tests/QS/regtest-acc-2/TEST_FILES.toml +++ b/tests/QS/regtest-acc-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-tddfpt-4/TEST_FILES.toml b/tests/QS/regtest-tddfpt-4/TEST_FILES.toml index 0a9a8e2dab..3304b59bd9 100644 --- a/tests/QS/regtest-tddfpt-4/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-4/TEST_FILES.toml @@ -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}, diff --git a/tests/xTB/regtest-3-spglib/TEST_FILES.toml b/tests/xTB/regtest-3-spglib/TEST_FILES.toml index 9a5991facd..1b3ff63115 100644 --- a/tests/xTB/regtest-3-spglib/TEST_FILES.toml +++ b/tests/xTB/regtest-3-spglib/TEST_FILES.toml @@ -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