anphon: convert kpoint/system/fcs_phonon/write_phonons arrays to NDAr… #85
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| name: Run BaTiO3 SCPH relax test | |
| on: | |
| workflow_dispatch: | |
| push: | |
| branches: | |
| - 2.0dev | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 90 | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Checkout repo | |
| uses: actions/checkout@v4 | |
| - name: Setup Miniforge | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| miniforge-version: latest | |
| activate-environment: alamode | |
| python-version: "3.10" | |
| - name: Get date | |
| id: get-date | |
| run: echo "today=$(/bin/date -u '+%Y%m%d')" >> "${GITHUB_OUTPUT}" | |
| - name: Cache Conda env | |
| uses: actions/cache@v4 | |
| env: | |
| CACHE_NUMBER: 0 | |
| with: | |
| path: ${{ env.CONDA }}/envs | |
| key: conda-${{ runner.os }}--${{ runner.arch }}--${{ steps.get-date.outputs.today }}-${{ hashFiles('etc/alamode-environment.yml') }}-${{ env.CACHE_NUMBER }} | |
| id: cache | |
| - name: Update environment | |
| if: steps.cache.outputs.cache-hit != 'true' | |
| run: conda env update -n alamode -f etc/alamode-environment.yml | |
| - name: Build alm and anphon | |
| run: | | |
| mkdir -p _build | |
| cd _build | |
| cmake -DCMAKE_BUILD_TYPE=Release .. | |
| make alm anphon -j | |
| - name: Prepare BaTiO3 test files | |
| working-directory: ./test | |
| run: python test_batio3.py --jobs copy | |
| - name: Run BaTiO3 SCPH calculation | |
| working-directory: ./test | |
| run: python test_batio3.py --jobs run | |
| - name: Compare BaTiO3 results | |
| working-directory: ./test | |
| run: python test_batio3.py --jobs compare | |
| - name: Prepare BaTiO3 IALGO=1 test files | |
| working-directory: ./test | |
| run: python test_batio3_ialgo.py --jobs copy | |
| - name: Run BaTiO3 SCPH calculation (IALGO=1, band-parallel V4) | |
| working-directory: ./test | |
| run: python test_batio3_ialgo.py --jobs run | |
| - name: Compare BaTiO3 results (IALGO=1) | |
| working-directory: ./test | |
| run: python test_batio3_ialgo.py --jobs compare |