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| name: JARVIS-Tools github action | |
| on: [push, pull_request] | |
| jobs: | |
| checks: | |
| name: Checks | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ["3.9","3.10"] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Setup Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - uses: actions/cache@v2 | |
| with: | |
| path: ${{ env.pythonLocation }} | |
| key: ${{ env.pythonLocation }}-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }} | |
| - name: Install requirements | |
| run: | | |
| pip install --upgrade pip | |
| pip install pycodestyle flake8 pydocstyle | |
| flake8 --ignore E203,W503 --exclude=examples,tests --statistics --count --exit-zero jarvis | |
| pycodestyle --ignore E203,W503 --exclude=examples,testfiles jarvis | |
| pydocstyle --match-dir=core --match-dir=io --match-dir=io --match-dir=ai --match-dir=analysis --match-dir=db --match-dir=tasks --count jarvis | |
| #python setup.py develop | |
| #pip install --upgrade --upgrade-strategy eager -r dev-requirements.txt -e . | |
| #conda install -c ambermd pytraj | |
| pip install numpy scipy matplotlib | |
| pip install -r dev-requirements.txt | |
| pip install -e . | |
| echo 'CONDA LIST' | |
| conda list | |
| echo 'PIP FREEZE' | |
| pip freeze | |
| #echo 'PYTEST-COV' | |
| #pytest --cov-config=.coveragerc --cov=jarvis -n 2 | |
| coverage run -m pytest | |
| coverage report -m -i | |
| codecov | |
| codecov --token="b61081a0-39de-44a8-8a9c-97d4be82af6d" | |
| # git clone https://github.com/QEF/q-e.git | |
| # cd q-e | |
| # ./configure | |
| # make pw | |
| # jobs: | |
| # checks: | |
| # name: Checks | |
| # runs-on: ubuntu-latest | |
| # strategy: | |
| # matrix: | |
| # python-version: ["3.9","3.10"] | |
| # steps: | |
| # - uses: actions/checkout@v2 | |
| # - name: Setup Python ${{ matrix.python-version }} | |
| # uses: actions/setup-python@v2 | |
| # with: | |
| # python-version: ${{ matrix.python-version }} | |
| # - uses: actions/cache@v2 | |
| # with: | |
| # path: ${{ env.pythonLocation }} | |
| # key: ${{ env.pythonLocation }}-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }} | |
| # - name: Install requirements | |
| # run: | | |
| # python setup.py develop | |
| # pip install --upgrade --upgrade-strategy eager -r dev-requirements.txt -e . | |
| # #conda install -c ambermd pytraj | |
| # echo 'CONDA LIST' | |
| # conda list | |
| # echo 'PIP FREEZE' | |
| # pip freeze | |
| # #echo 'PYTEST-COV' | |
| # #pytest --cov-config=.coveragerc --cov=jarvis -n 2 | |
| # coverage run -m pytest | |
| # coverage report -m -i | |
| # codecov | |
| # codecov --token="b61081a0-39de-44a8-8a9c-97d4be82af6d" | |
| # # git clone https://github.com/QEF/q-e.git | |
| # # cd q-e | |
| # # ./configure | |
| # # make pw | |
| #jobs: | |
| # miniconda: | |
| # name: Miniconda ${{ matrix.os }} | |
| # runs-on: ${{ matrix.os }} | |
| # strategy: | |
| # matrix: | |
| # os: ["ubuntu-latest"] | |
| # steps: | |
| # - uses: actions/checkout@v2 | |
| # - uses: conda-incubator/setup-miniconda@v2 | |
| # with: | |
| # activate-environment: test | |
| # python-version: 3.8 | |
| # auto-activate-base: false | |
| # - shell: bash -l {0} | |
| # run: | | |
| # conda info | |
| # conda list | |
| # - uses: actions/cache@v2 | |
| # with: | |
| # path: ~/.cache/pip | |
| # key: ${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }} | |
| # - name: Run pytest | |
| # shell: bash -l {0} | |
| # run: | | |
| # python setup.py develop | |
| # #pip uninstall qiskit | |
| # # pip install qiskit ase numpy==1.18.5 scipy==1.4.1 matplotlib>=3.0.0 phonopy==2.8.1 coverage lightgbm==2.1.0 flask joblib networkx scikit-learn pandas pennylane==0.14.1 dgl tqdm codecov torch keras tensorflow==2.3.0 pytest pytest-cov bokeh pytest-xdist | |
| # # pip install git+https://github.com/aspuru-guzik-group/tequila.git | |
| # # pip install -r requirements-for-ci-only.txt | |
| # # pip install -r dev-requirements.txt | |
| # pip install --upgrade --upgrade-strategy eager -r dev-requirements.txt -e . | |
| # echo 'CONDA LIST' | |
| # conda list | |
| # echo 'PIP FREEZE' | |
| # pip freeze | |
| # #echo 'PYTEST-COV' | |
| # #pytest --cov-config=.coveragerc --cov=jarvis -n 2 | |
| # coverage run -m pytest | |
| # coverage report -m | |
| # codecov | |
| # codecov --token="b61081a0-39de-44a8-8a9c-97d4be82af6d" | |
| # # git clone https://github.com/QEF/q-e.git | |
| # # cd q-e | |
| # # ./configure | |
| # # make pw |