Merge branch 'master' into develop #1322
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
| 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 |