diff --git a/README.md b/README.md index 24d6277e..b03f2ecc 100644 --- a/README.md +++ b/README.md @@ -35,6 +35,12 @@ https://arxiv.org/abs/1902.08154 * [Download the latest release](http://github.com/QuantumPackage/qp2/releases) * [Read the documentation](https://quantum-package.readthedocs.io) +# Discussion list + +For any questions or announcements regarding QuantumPackage, you can join our discussion list by registering [here](https://groupes.renater.fr/sympa/subscribe/quantum_package) or by sending an email to `quantum_package-request@groupes.renater.fr` . +You can also look over its [archives](https://groupes.renater.fr/sympa/arc/quantum_package). + + # Build status * Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2) diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats index 6e110aa3..f4e8018b 100644 --- a/src/cisd/30.cisd.bats +++ b/src/cisd/30.cisd.bats @@ -4,7 +4,7 @@ source $QP_ROOT/tests/bats/common.bats.sh source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-5 + thresh=2.e-5 test_exe cisd || skip qp edit --check qp set determinants n_states 2 diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index ac34251f..95a1724c 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -40,7 +40,14 @@ function run_stoch() { run_stoch -49.14097596 0.0001 10000 } -@test "NH3" { # 0:00:11 +@test "F2" { # 4.07m + [[ -n $TRAVIS ]] && skip + qp set_file f2.ezfio + qp set_frozen_core + run_stoch -199.307512211742 0.002 100000 +} + +@test "NH3" { # 10.6657s qp set_file nh3.ezfio qp set_mo_class --core="[1-4]" --act="[5-72]" run -56.24474908 1.e-5 10000 @@ -179,10 +186,3 @@ function run_stoch() { run_stoch -93.0980746734051 5.e-4 50000 } -@test "F2" { # 0:03:34 - [[ -n $TRAVIS ]] && skip - qp set_file f2.ezfio - qp set_frozen_core - run_stoch -199.307512211742 0.002 100000 -} -