From c823c920aa2693578e47bf33d503cab6ec2655bb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Mon, 13 Jul 2026 18:27:48 +0200 Subject: [PATCH] Increase tolerance of OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp (#5587) --- tests/QS/regtest-gauxc-gpw-mol/TEST_FILES.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/QS/regtest-gauxc-gpw-mol/TEST_FILES.toml b/tests/QS/regtest-gauxc-gpw-mol/TEST_FILES.toml index f73674c3ce..83cd80e156 100644 --- a/tests/QS/regtest-gauxc-gpw-mol/TEST_FILES.toml +++ b/tests/QS/regtest-gauxc-gpw-mol/TEST_FILES.toml @@ -3,7 +3,7 @@ "H2O_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-17.06733788}, {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=8.00008704097}, {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}] -"OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp" = [{matcher="E_total", tol=5e-6, ref=-16.524536848018680}] +"OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp" = [{matcher="E_total", tol=7e-6, ref=-16.524536848018680}] "OH_NATIVE_SKALA_GPW_UKS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.4080654}, {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00008702590}, {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00001243227}]