add aflow path #15
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| name: Testing | |
| on: [push, pull_request] | |
| jobs: | |
| test: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up micromamba | |
| uses: mamba-org/setup-micromamba@v1.9.0 | |
| with: | |
| # the create command looks like this: | |
| # `micromamba create -n test-env python=<the corresponding version> kim-api=2.3.0` | |
| environment-name: test-env | |
| cache-environment: true | |
| create-args: >- | |
| -f tests/environment.yml | |
| - name: Install AFLOW | |
| shell: bash -el {0} | |
| run: | | |
| wget https://materials.duke.edu/AFLOW/aflow.3.2.14.tar.xz | |
| tar xf aflow.3.2.14.tar.xz | |
| cd aflow.3.2.14 | |
| make -j4 | |
| - name: Install KIM model | |
| shell: bash -el {0} | |
| run: | | |
| kim-api-collections-management install user LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_004 | |
| - name: Install | |
| shell: bash -el {0} | |
| run: | | |
| python -m pip install . | |
| - name: Run tests | |
| shell: bash -el {0} | |
| run: | | |
| export PATH=$PATH:$PWD/aflow.3.2.14 | |
| cd tests | |
| export KIM_PROPERTY_PATH=$PWD/mock-test-drivers-dir/*/local-props:$PWD/mock-test-drivers-dir/*/local_props | |
| pytest | |
| - name: Run example | |
| shell: bash -el {0} | |
| run: | | |
| git submodule init | |
| git submodule update | |
| export PATH=$PATH:$PWD/aflow.3.2.14 | |
| kim-api-collections-management install user SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 | |
| cd examples/CrystalGenomeASEExample__TD_000000654321_000 | |
| python run.py | |