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Fixing tests

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This commit is contained in:
Anthony Scemama 2022-08-29 15:34:48 +02:00
commit 8dc2e3f5ff
3 changed files with 15 additions and 9 deletions
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6
README.md
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@ -35,6 +35,12 @@ https://arxiv.org/abs/1902.08154
* [Download the latest release](http://github.com/QuantumPackage/qp2/releases) * [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
* [Read the documentation](https://quantum-package.readthedocs.io) * [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 # Build status
* Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2) * Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)

2
src/cisd/30.cisd.bats
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@ -4,7 +4,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc source $QP_ROOT/quantum_package.rc
function run() { function run() {
thresh=1.e-5 thresh=2.e-5
test_exe cisd || skip test_exe cisd || skip
qp edit --check qp edit --check
qp set determinants n_states 2 qp set determinants n_states 2

16
src/fci/40.fci.bats
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@ -40,7 +40,14 @@ function run_stoch() {
run_stoch -49.14097596 0.0001 10000 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_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]" qp set_mo_class --core="[1-4]" --act="[5-72]"
run -56.24474908 1.e-5 10000 run -56.24474908 1.e-5 10000
@ -179,10 +186,3 @@ function run_stoch() {
run_stoch -93.0980746734051 5.e-4 50000 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
}