Update_NPT_NP_dynamics_and_add_NPH_full_cell_flexibility #184
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| name: Build SPARC using conda-build toolchains and perform quick test (no upload) | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| branches: | |
| - master | |
| workflow_dispatch: | |
| jobs: | |
| # Check if initialization.c is up-to-date with Changelog | |
| package-date-check: | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: "3.12" | |
| activate-environment: sparc-test | |
| miniforge-version: latest # Fix according to https://github.com/conda-incubator/setup-miniconda?tab=readme-ov-file#example-10-miniforge | |
| channels: conda-forge,defaults | |
| channel-priority: true | |
| - name: Install SPARC-X-API stable version for docparser | |
| run: | | |
| mamba install -c conda-forge pip setuptools | |
| pip install git+https://github.com/SPARC-X/SPARC-X-API.git@v1.1.0 | |
| - name: Convert parameters.json | |
| run: | | |
| python -m sparc.docparser --include-subdirs doc/.LaTeX | |
| - name: Check package version and ChangeLog date | |
| run: | | |
| # Usage: | |
| # python test-outdated-package.py <parameters.json> <changelog> | |
| python .github/workflows/test-outdated-package.py \ | |
| ./parameters.json ChangeLog | |
| build-linux: | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| needs: package-date-check | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: "3.12" | |
| activate-environment: sparc-test | |
| miniforge-version: latest # Fix according to https://github.com/conda-incubator/setup-miniconda?tab=readme-ov-file#example-10-miniforge | |
| channels: conda-forge,defaults | |
| channel-priority: true | |
| - name: Install lasted conda build | |
| # Conda build seems much stable now to be used without boa | |
| run: | | |
| mamba install -c conda-forge conda-build | |
| - name: Build with mambabuild | |
| run: | | |
| echo $CONDA_PREFIX | |
| conda info | |
| CPU_COUNT=2 conda build .conda/ | |
| - name: Install local build | |
| run: | | |
| # Change from version 2.3 | |
| mamba install -c local sparc | |
| which sparc | |
| ldd $(which sparc) | |
| ldd $(which mpirun) | |
| - name: Test simple sparc run | |
| run: | | |
| cd tests/Cu_FCC/standard/ | |
| mpirun -n 2 sparc -name Cu_FCC | |
| - name: Perform comprehensive tests using `quick_run` | |
| run: | | |
| cp $(which sparc) lib/ | |
| cd tests | |
| export LD_LIBRARY_PATH=${CONDA_PREFIX}/lib:${LD_LIBRARY_PATH} | |
| python SPARC_testing_script.py quick_run | tee output | |
| n_failed=$(grep -o 'Tests failed: [0-9]\+' output | grep -o '[0-9]\+$') | |
| # Force fail, see what happens | |
| unset LD_LIBRARY_PATH | |
| python -c "import os, re; match = re.findall(r'Tests failed: (\d+)', open('output').read()); [print('All pass'), os._exit(0)] if int(match[0]) == 0 else [print('Failed'), os._exit(1)]" | |
| rm -rf output | |
| - name: Test socket compatibility | |
| run: | | |
| mpirun -n 1 sparc | tee command-socket.out || true | |
| # Output from the sparc test command | |
| # should contain the -socket subcommand (use regex) | |
| grep "\\-socket" command-socket.out | |