From f85d467d79a987da59ad24a9e00bf4524c52904f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 13 Dec 2016 17:09:10 +0100 Subject: [PATCH 1/2] Corrected travis --- tests/bats/cassd.bats | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/bats/cassd.bats b/tests/bats/cassd.bats index 8cbc4899..18ab72e2 100644 --- a/tests/bats/cassd.bats +++ b/tests/bats/cassd.bats @@ -13,7 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" qp_run cassd_zmq $INPUT energy="$(ezfio get cas_sd_zmq energy_pt2)" - eq $energy -76.2311422169983 5.E-5 + eq $energy -76.231084536315 5.E-5 ezfio set determinants n_det_max 2048 ezfio set determinants read_wf True From 2f517fe52c5841ddbcbb7d2c9e06ae5624355533 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 13 Dec 2016 18:36:50 +0100 Subject: [PATCH 2/2] Fixed tests --- tests/bats/cassd.bats | 2 +- tests/bats/mrcepa0.bats | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/tests/bats/cassd.bats b/tests/bats/cassd.bats index 18ab72e2..2a8fabc2 100644 --- a/tests/bats/cassd.bats +++ b/tests/bats/cassd.bats @@ -21,6 +21,6 @@ source $QP_ROOT/tests/bats/common.bats.sh qp_run cassd_zmq $INPUT ezfio set determinants read_wf False energy="$(ezfio get cas_sd_zmq energy)" - eq $energy -76.2300888408526 2.E-5 + eq $energy -76.2300887947446 2.E-5 } diff --git a/tests/bats/mrcepa0.bats b/tests/bats/mrcepa0.bats index e4b45f65..dc9e0bb4 100644 --- a/tests/bats/mrcepa0.bats +++ b/tests/bats/mrcepa0.bats @@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.23857580469 1.e-4 + eq $energy -76.23752746236 1.e-4 } @test "MRCC H2O cc-pVDZ" { @@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.238510023275 2.e-4 + eq $energy -76.237469267705 2.e-4 } @test "MRSC2 H2O cc-pVDZ" { @@ -48,7 +48,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.2357889658142 2.e-4 + eq $energy -76.2347764009137 2.e-4 } @test "MRCEPA0 H2O cc-pVDZ" { @@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.2417748223423 2.e-4 + eq $energy -76.2406942855164 2.e-4 }