From 46d6027c6bfa0af5652c1c6cd52cb9c38ba7dcd9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Sat, 9 May 2026 16:56:10 +0200 Subject: [PATCH] Adjust tolerances on cc_s02.inp and H2O_gfn0_yz_kp_debug.inp (#5160) --- tests/QS/regtest-harris-kp/TEST_FILES.toml | 2 +- tests/xTB/regtest-gfn0/TEST_FILES.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/QS/regtest-harris-kp/TEST_FILES.toml b/tests/QS/regtest-harris-kp/TEST_FILES.toml index 3cf3eebc8d..fdf09f1522 100644 --- a/tests/QS/regtest-harris-kp/TEST_FILES.toml +++ b/tests/QS/regtest-harris-kp/TEST_FILES.toml @@ -5,7 +5,7 @@ "cc_t04.inp" = [{matcher="M031", tol=2e-05, ref=1.61512980469E+05}] # kpoint symmetry "cc_s01.inp" = [{matcher="M011", tol=2e-11, ref=-45.504493495029}] -"cc_s02.inp" = [{matcher="M011", tol=2e-11, ref=-45.472869510987}] +"cc_s02.inp" = [{matcher="M011", tol=4e-11, ref=-45.472869510987}] "cc_s03.inp" = [] "cc_s04.inp" = [{matcher="M031", tol=2e-05, ref=1.61512980469E+05}] #EOF diff --git a/tests/xTB/regtest-gfn0/TEST_FILES.toml b/tests/xTB/regtest-gfn0/TEST_FILES.toml index 55664e8270..af38fa873b 100644 --- a/tests/xTB/regtest-gfn0/TEST_FILES.toml +++ b/tests/xTB/regtest-gfn0/TEST_FILES.toml @@ -40,7 +40,7 @@ "H2O_gfn0_uks_mol_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-7, ref=0.0000000}, {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000}] "H2O_gfn0_yz_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=2.0E-5, ref=0.0000000}, - {matcher="DEBUG_periodic_stress_sum", tol=1.0E-6, ref=0.0000000}, + {matcher="DEBUG_periodic_stress_sum", tol=3.0E-6, ref=0.0000000}, {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000}, {matcher="N_special_kpoints", tol=0.0, ref=2}] "ch2o_eeq.inp" = [{matcher="E_total", tol=1.0E-11, ref=-7.84498764689590}]