Wave function compact visualization #634
Workflow file for this run
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| # 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: ['3.10'] | |
| 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 ../ | |