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Workflow file for this run
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# This workflow will install Python dependencies, run tests and lint with a variety of Python versions | |
# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions | |
name: Test-Madness | |
on: | |
push: | |
branches: [ master, devel ] | |
pull_request: | |
branches: [ master, devel ] | |
jobs: | |
build: | |
runs-on: ubuntu-latest | |
strategy: | |
matrix: | |
python-version: [3.7] | |
steps: | |
- uses: actions/checkout@v2 | |
- name: Set up Python ${{ matrix.python-version }} | |
uses: actions/setup-python@v1 | |
with: | |
python-version: ${{ matrix.python-version }} | |
- name: madness basics | |
run: | | |
python -m pip install --upgrade pip | |
python -m pip install -r requirements.txt | |
python -m pip install -e . | |
cd tests | |
ls | |
pytest test_chemistry_madness.py | |
cd ../ | |
- name: Install and test madness interface | |
run: | | |
echo "done" | |
sudo echo "#!/bin/bash" > pno_integrals | |
sudo echo "name=\$(docker run -t -d kottmanj/mra-pno)" >> pno_integrals | |
sudo echo "sudo docker cp input \$name:/" >> pno_integrals | |
sudo echo "sudo docker exec \$name pno_integrals > pno.out" >> pno_integrals | |
sudo echo "sudo docker cp \$name:molecule_htensor.bin ." >> pno_integrals | |
sudo echo "sudo docker cp \$name:molecule_gtensor.bin ." >> pno_integrals | |
sudo echo "sudo docker cp \$name:pnoinfo.txt ." >> pno_integrals | |
sudo echo "sudo docker stop \$name" >> pno_integrals | |
sudo echo "sudo docker rm \$name" >> pno_integrals | |
echo "asd" | |
cat pno_integrals | |
chmod +X pno_integrals | |
#sudo ln -s pno_integrals /usr/sbin/pno_integrals | |
#echo $PATH | |
sudo mkdir /madroot | |
sudo mkdir /madroot/src | |
sudo mkdir /madroot/src/apps/ | |
sudo mkdir /madroot/src/apps/pno/ | |
sudo mv pno_integrals /madroot/src/apps/pno/ | |
export MAD_ROOT_DIR=/madroot/ | |
echo $MAD_ROOT_DIR | |
chmod +x ${MAD_ROOT_DIR}/src/apps/pno/pno_integrals | |
ls -l ${MAD_ROOT_DIR}/src/apps/pno/ | |
echo "get docker image" | |
sudo docker pull kottmanj/mra-pno | |
sudo docker images | |
python -m pip install --upgrade pip | |
python -m pip install -r requirements.txt | |
python -m pip install -e . | |
python -m pip install pytest | |
cd tests | |
python test_chemistry_madness.py | |
pytest test_chemistry_madness.py | |
cd ../ | |