From 7a33b045eec1550e0f9f1af42e1cb9009b67bab7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Thu, 24 Jul 2025 18:30:48 +0200 Subject: [PATCH] Adjust tolerance of QS/regtest-gpw-4/spin_restraint.inp --- tests/QS/regtest-gpw-4/TEST_FILES.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/QS/regtest-gpw-4/TEST_FILES.toml b/tests/QS/regtest-gpw-4/TEST_FILES.toml index 09bf120b6b..2c069fb0ae 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-4/TEST_FILES.toml @@ -31,7 +31,7 @@ # Spin density DDAP charges "H2O+SC.inp" = [] # spin restraint -"spin_restraint.inp" = [{matcher="E_total", tol=2e-10, ref=-4.63875114446213}] +"spin_restraint.inp" = [{matcher="E_total", tol=4e-10, ref=-4.63875114446213}] #New grouping colvar "H2O-meta_g.inp" = [{matcher="E_total", tol=2e-14, ref=-17.16168353866058}] #Colvar for hydronium