added polymer tutorials to the readme (#4125) #152
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| name: Test DQC | |
| on: | |
| push: # ci work when pushing master branch | |
| branches: | |
| - master | |
| pull_request: # ci work when creating a PR to master branch | |
| branches: | |
| - master | |
| jobs: | |
| test-dqc: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ['3.8'] | |
| env: | |
| OS: ${{ matrix.os }} | |
| PYTHON_VERSION: ${{ matrix.python-version }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/[email protected] | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Create env.yml | |
| shell: bash | |
| run: | | |
| python -m pip install --upgrade pip; | |
| pip install conda-merge; | |
| conda-merge requirements/env_dqc.yml requirements/env_test.yml > env.yml | |
| - name: Install all dependencies | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| miniconda-version: "latest" | |
| auto-update-conda: true | |
| activate-environment: dqc | |
| channels: conda-forge,defaults | |
| python-version: ${{ matrix.python-version }} | |
| environment-file: env.yml | |
| - name: Conda info | |
| shell: bash -el {0} | |
| run: conda info | |
| - name: Install DeepChem | |
| shell: bash -l {0} | |
| run: pip install -e . | |
| - name: Show packages | |
| shell: bash -l {0} | |
| run: pip freeze | |
| - name: Import numpy | |
| shell: bash -l {0} | |
| run: python -c 'import numpy as np; print ("numpy version is %s" % np.__version__)' | |
| - name: Test Install | |
| shell: bash -l {0} | |
| run: | | |
| python -c 'import deepchem; print("DeepChem version %s" % deepchem.__version__)' | |
| python -c 'import torch; print("Torch version %s" % torch.__version__)' | |
| python -c 'import dqc; print("DQC version %s" % dqc.__version__)' | |
| python -c 'import xitorch; print("Xitorch version %s" % xitorch.__version__)' | |
| python -c 'import pylibxc; print("pylibxc version %s" % pylibxc.version.__version__)' | |
| - name: PyTest | |
| shell: bash -l {0} | |
| run: | | |
| echo "running dqc pytest" | |
| pytest -v -m 'dqc' deepchem |