quantumchemistry: added encoding transformations #536
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 ../ | |