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Fixing tests
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commit
8dc2e3f5ff
@ -35,6 +35,12 @@ https://arxiv.org/abs/1902.08154
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* [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
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* [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
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* [Read the documentation](https://quantum-package.readthedocs.io)
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* [Read the documentation](https://quantum-package.readthedocs.io)
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# Discussion list
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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` .
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You can also look over its [archives](https://groupes.renater.fr/sympa/arc/quantum_package).
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# Build status
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# Build status
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* Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
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* Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
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@ -4,7 +4,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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source $QP_ROOT/quantum_package.rc
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function run() {
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function run() {
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thresh=1.e-5
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thresh=2.e-5
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test_exe cisd || skip
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test_exe cisd || skip
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qp edit --check
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qp edit --check
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qp set determinants n_states 2
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qp set determinants n_states 2
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@ -40,7 +40,14 @@ function run_stoch() {
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run_stoch -49.14097596 0.0001 10000
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run_stoch -49.14097596 0.0001 10000
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}
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}
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@test "NH3" { # 0:00:11
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@test "F2" { # 4.07m
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[[ -n $TRAVIS ]] && skip
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qp set_file f2.ezfio
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qp set_frozen_core
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run_stoch -199.307512211742 0.002 100000
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}
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@test "NH3" { # 10.6657s
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qp set_file nh3.ezfio
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qp set_file nh3.ezfio
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qp set_mo_class --core="[1-4]" --act="[5-72]"
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qp set_mo_class --core="[1-4]" --act="[5-72]"
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run -56.24474908 1.e-5 10000
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run -56.24474908 1.e-5 10000
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@ -179,10 +186,3 @@ function run_stoch() {
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run_stoch -93.0980746734051 5.e-4 50000
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run_stoch -93.0980746734051 5.e-4 50000
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}
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}
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@test "F2" { # 0:03:34
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[[ -n $TRAVIS ]] && skip
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qp set_file f2.ezfio
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qp set_frozen_core
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run_stoch -199.307512211742 0.002 100000
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}
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