Adding examples for run_mode_b for simulations of type singlepoint, r… #44
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| 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: | | |
| # Pin the current version of SPARC to versions before MLFF | |
| # wget https://github.com/SPARC-X/SPARC/archive/refs/heads/master.zip | |
| # unzip master.zip | |
| wget -O SPARC-master.zip https://codeload.github.com/SPARC-X/SPARC/zip/3371b4401e4ebca0921fb77a02587f578f3bf3f7 | |
| unzip SPARC-master.zip | |
| mv SPARC-33* SPARC-master | |
| - 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 $CONDA_PREFIX | |
| conda info | |
| flake8 sparc/ --count --select=E9,F63,F7,F82 --show-source --statistics | |
| flake8 sparc/ --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics | |
| # To be deleted once 1.0 release is done | |
| build-linux-ase-3-22: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| runs-on: ubuntu-latest | |
| strategy: | |
| max-parallel: 5 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: "3.10" | |
| mamba-version: "*" | |
| channels: conda-forge,alchem0x2a,defaults | |
| channel-priority: true | |
| activate-environment: sparc-api-test | |
| - name: Install dependencies | |
| run: | | |
| # mamba install -c conda-forge ase>=3.22 pymatgen flake8 pytest | |
| mamba install -c conda-forge make compilers openmpi fftw scalapack openblas | |
| - name: Install package | |
| run: | | |
| pip install -e ".[test]" ase==3.22 numpy==1.24 scipy==1.10 | |
| # Manually downgrade | |
| # Download the external psp data | |
| python -m sparc.download_data | |
| - name: Download SPARC output files to SPARC-master | |
| run: | | |
| # TODO: merge to master | |
| wget -O SPARC-socket.zip https://codeload.github.com/alchem0x2A/SPARC/zip/refs/heads/socket | |
| unzip SPARC-socket.zip | |
| - name: Compile SPARC with socket | |
| run: | | |
| cd SPARC-socket/src | |
| make clean | |
| make -j2 USE_SOCKET=1 USE_MKL=0 USE_SCALAPACK=1 DEBUG_MODE=1 | |
| ls ../lib | |
| - name: Test with pytest | |
| run: | | |
| ls ./SPARC-socket/lib/sparc | |
| PWD=$(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 |