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add to ci
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.github/workflows/CI.yml

Lines changed: 17 additions & 1 deletion
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@@ -31,14 +31,30 @@ jobs:
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toolkit:
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- true
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- false
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nagl_models:
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- true
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- false
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exclude:
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- toolkit: false
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nagl_models: true
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env:
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PYTEST_ARGS: -v -nauto --cov=openforcefields --cov-config=setup.cfg --cov-append --cov-report=xml
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steps:
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- uses: actions/checkout@v5
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- name: Install dependencies
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if: ${{ matrix.toolkit == true }}
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if: ${{ matrix.toolkit == true }} and ${{ matrix.nagl_models == true }}
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uses: mamba-org/setup-micromamba@v1
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with:
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environment-file: devtools/conda-envs/test_env_nagl_models.yaml
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create-args: >-
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python=${{ matrix.python-version }}
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- name: Install dependencies
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if: ${{ matrix.toolkit == true }} and ${{ matrix.nagl_models == false }}
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uses: mamba-org/setup-micromamba@v1
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with:
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environment-file: devtools/conda-envs/test_env.yaml

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