From 7db7d0e80eb77ee603f3171f7c9dd12c8a879677 Mon Sep 17 00:00:00 2001 From: Juerg Hutter Date: Wed, 13 Nov 2024 12:05:01 +0100 Subject: [PATCH] Tighten thresholds for 2 LS regtests, reorder Test dirs (#3774) --- tests/TEST_DIRS | 6 +++--- tests/xTB/regtest-4/H2O-xtb-tc2-1.inp | 4 ++-- tests/xTB/regtest-4/H2O-xtb-tc2-2.inp | 4 ++-- tests/xTB/regtest-4/TEST_FILES | 4 ++-- 4 files changed, 9 insertions(+), 9 deletions(-) diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index a369c29119..a2aff14f7f 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -225,6 +225,9 @@ QS/regtest-ecp libgrpp QS/regtest-as-3 libint mpiranks%2==0 QS/regtest-gpw-7 QS/regtest-bse libint +QS/regtest-rtbse libint +QS/regtest-smeagol-1 +QS/regtest-smeagol-2 libsmeagol QS/regtest-mp2-admm-stress libint QS/regtest-gpw-9 libxc QS/regtest-dcdr @@ -369,6 +372,3 @@ Fist/regtest-deepmd deepmd QS/regtest-elpa elpa mpiranks==1||mpiranks%2==0 Fist/regtest-plumed2 plumed2 Fist/regtest-quip quip -QS/regtest-rtbse libint -QS/regtest-smeagol-1 -QS/regtest-smeagol-2 libsmeagol diff --git a/tests/xTB/regtest-4/H2O-xtb-tc2-1.inp b/tests/xTB/regtest-4/H2O-xtb-tc2-1.inp index f19ff5f919..6a7a995e10 100644 --- a/tests/xTB/regtest-4/H2O-xtb-tc2-1.inp +++ b/tests/xTB/regtest-4/H2O-xtb-tc2-1.inp @@ -4,8 +4,8 @@ METHOD QS &DFT &LS_SCF - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 + EPS_FILTER 1.0E-10 + EPS_SCF 1.0E-7 MATRIX_CLUSTER_TYPE ATOMIC MAX_SCF 20 MIXING_FRACTION 0.45 diff --git a/tests/xTB/regtest-4/H2O-xtb-tc2-2.inp b/tests/xTB/regtest-4/H2O-xtb-tc2-2.inp index 9e84c2b994..c210c673ac 100644 --- a/tests/xTB/regtest-4/H2O-xtb-tc2-2.inp +++ b/tests/xTB/regtest-4/H2O-xtb-tc2-2.inp @@ -4,8 +4,8 @@ METHOD QS &DFT &LS_SCF - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 + EPS_FILTER 1.0E-10 + EPS_SCF 1.0E-7 MATRIX_CLUSTER_TYPE ATOMIC MAX_SCF 20 MIXING_FRACTION 0.45 diff --git a/tests/xTB/regtest-4/TEST_FILES b/tests/xTB/regtest-4/TEST_FILES index 00b55b2ab0..a2cd91be06 100644 --- a/tests/xTB/regtest-4/TEST_FILES +++ b/tests/xTB/regtest-4/TEST_FILES @@ -11,8 +11,8 @@ H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.31466181 H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.314660970750793 H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.314661795311508 H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.314661818553091 -H2O-xtb-tc2-1.inp 11 1.0E-12 -92.314661083181150 -H2O-xtb-tc2-2.inp 11 1.0E-12 -92.314661083180596 +H2O-xtb-tc2-1.inp 11 1.0E-12 -92.314663104141061 +H2O-xtb-tc2-2.inp 11 1.0E-12 -92.314663104135690 H2O-32-xtb-trs4.inp 11 1.0E-12 -46.149897253047165 H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.149897253047165 h2o_vib.inp 8 8.0E-06 1465.672