Updating requirements to avoid numpy issues #33
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: unit tests | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| branches: | |
| - master | |
| workflow_dispatch: | |
| jobs: | |
| build-linux: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| runs-on: ubuntu-latest | |
| strategy: | |
| max-parallel: 5 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: "3.10" | |
| mamba-version: "*" | |
| channels: conda-forge,alchem0x2a,defaults | |
| channel-priority: true | |
| activate-environment: sparc-api-test | |
| - name: Install dependencies | |
| run: | | |
| # mamba install -c conda-forge ase>=3.22 pymatgen flake8 pytest | |
| mamba install -c conda-forge sparc-x | |
| # pip install pyfakefs | |
| - name: Install package | |
| run: | | |
| pip install -e ".[test]" | |
| # Download the external psp data | |
| python -m sparc.download_data | |
| - name: Download SPARC output files to SPARC-master | |
| run: | | |
| wget https://github.com/SPARC-X/SPARC/archive/refs/heads/master.zip | |
| unzip master.zip | |
| - name: Test with pytest | |
| run: | | |
| # python -m pytest -svv tests/ --cov=sparc --cov-report=json --cov-report=html | |
| export SPARC_TESTS_DIR="./SPARC-master/tests" | |
| export ASE_SPARC_COMMAND="mpirun -n 1 sparc" | |
| export SPARC_DOC_PATH="./SPARC-master/doc/.LaTeX" | |
| coverage run -a -m pytest -svv tests/ | |
| coverage json --omit="tests/*.py" | |
| coverage html --omit="tests/*.py" | |
| COVERAGE=`cat coverage.json | jq .totals.percent_covered | xargs printf '%.*f' 0` | |
| echo "Current coverage is $COVERAGE" | |
| echo "COVPERCENT=$COVERAGE" >> $GITHUB_ENV | |
| - name: Lint with flake8 | |
| run: | | |
| echo $CONDA_PREFIX | |
| conda info | |
| flake8 sparc/ --count --select=E9,F63,F7,F82 --show-source --statistics | |
| flake8 sparc/ --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics | |
| - name: SPARC API version | |
| run: | | |
| python -c "from sparc.api import SparcAPI; import os; ver=SparcAPI().sparc_version; os.system(f'echo API_VERSION={ver} >> $GITHUB_ENV')" | |
| - name: Create badges | |
| run: | | |
| mkdir -p badges/ | |
| # A coverage test badge | |
| anybadge --value=$COVPERCENT --file=badges/coverage.svg coverage | |
| # A version badge | |
| PIPVER=`pip show sparc-x-api | grep Version | cut -d ' ' -f2` | |
| anybadge --value=$PIPVER --file=badges/package.svg -l sparc-x-api | |
| # api version badge | |
| anybadge --value=${API_VERSION} --file=badges/api_version.svg -l "json-api version" | |
| - name: Manually add git badges | |
| run: | | |
| # Assuming a badges branch already exists! | |
| rm -rf /tmp/*.svg && cp badges/*.svg /tmp/ | |
| git fetch | |
| git switch badges || { echo "Could not check out badges branch. Have you created it on remote?"; exit 1; } | |
| git pull | |
| cp /tmp/*.svg badges/ && git add -f badges/*.svg && rm -rf /tmp/*.svg | |
| git config --global user.email "[email protected]" | |
| git config --global user.name "Github Action Bot (badges only)" | |
| git commit -m "Update badges from run ${RID}" || true | |
| git push -u origin badges || true | |
| env: | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| RID: ${{ github.run_id }} | |
| test-socket: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| runs-on: ubuntu-latest | |
| strategy: | |
| max-parallel: 5 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: "3.10" | |
| mamba-version: "*" | |
| channels: conda-forge,alchem0x2a,defaults | |
| channel-priority: true | |
| activate-environment: sparc-api-test | |
| - name: Install dependencies | |
| run: | | |
| # mamba install -c conda-forge ase>=3.22 pymatgen flake8 pytest | |
| mamba install -c conda-forge make compilers openmpi fftw scalapack openblas | |
| - name: Install package | |
| run: | | |
| pip install -e ".[test]" | |
| # Download the external psp data | |
| python -m sparc.download_data | |
| - name: Download SPARC output files to SPARC-master | |
| run: | | |
| # TODO: merge to master | |
| wget -O SPARC-socket.zip https://codeload.github.com/alchem0x2A/SPARC/zip/refs/heads/socket | |
| unzip SPARC-socket.zip | |
| - name: Compile SPARC with socket | |
| run: | | |
| cd SPARC-socket/src | |
| make clean | |
| make -j2 USE_SOCKET=1 USE_MKL=0 USE_SCALAPACK=1 DEBUG_MODE=1 | |
| ls ../lib | |
| - name: Test with pytest | |
| run: | | |
| ls ./SPARC-socket/lib/sparc | |
| PWD=$(pwd) | |
| export SPARC_TESTS_DIR="${PWD}/SPARC-socket/tests" | |
| export ASE_SPARC_COMMAND="mpirun -n 1 ${PWD}/SPARC-socket/lib/sparc" | |
| export SPARC_DOC_PATH="${PWD}/SPARC-socket/doc/.LaTeX" | |
| coverage run -a -m pytest -svv tests/ | |
| coverage json --omit="tests/*.py" | |
| coverage html --omit="tests/*.py" | |
| COVERAGE=`cat coverage.json | jq .totals.percent_covered | xargs printf '%.*f' 0` | |
| echo "Current coverage is $COVERAGE" | |
| echo "COVPERCENT=$COVERAGE" >> $GITHUB_ENV | |
| - name: Lint with flake8 | |
| run: | | |
| echo $CONDA_PREFIX | |
| conda info | |
| flake8 sparc/ --count --select=E9,F63,F7,F82 --show-source --statistics | |
| flake8 sparc/ --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics |