Merge pull request #9 from usnistgov/dev #89
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| name: AtomGPT github action | |
| on: [push, pull_request] | |
| jobs: | |
| miniconda: | |
| name: Miniconda ${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: ["ubuntu-latest"] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| activate-environment: test | |
| environment-file: environment.yml | |
| python-version: "3.9" | |
| auto-activate-base: false | |
| - shell: bash -l {0} | |
| run: | | |
| conda info | |
| conda list | |
| - name: Lint | |
| shell: bash -l {0} | |
| run: | | |
| conda install flake8 pycodestyle pydocstyle | |
| #flake8 --ignore E203,W503 --exclude=examples,tests,scripts --statistics --count --exit-zero intermat/calculators.py intermat/generate.py | |
| #pycodestyle --ignore E203,W503 --exclude=examples,tests,scripts intermat | |
| #pydocstyle --match-dir=core --match-dir=io --match-dir=io --match-dir=ai --match-dir=analysis --match-dir=db --match-dir=tasks --count intermat | |
| - name: Run pytest | |
| shell: bash -l {0} | |
| run: | | |
| #source ~/.bashrc | |
| find . -type f > before_test_files.txt | |
| conda env create -f environment.yml | |
| conda activate atomgpt | |
| pip install triton | |
| #conda install alignn dgl=2.1.0 pytorch torchvision torchaudio pytorch-cuda transformers peft trl triton -c pytorch -c nvidia -y | |
| conda install pytest coverage codecov -y | |
| #conda install pytest coverage codecov pandas numpy matplotlib phonopy scikit-learn jarvis-tools --quiet | |
| #export DGLBACKEND=pytorch | |
| #export CUDA_VISIBLE_DEVICES="-1" | |
| #pip install phonopy flake8 pytest pycodestyle pydocstyle codecov pytest-cov coverage | |
| python setup.py develop | |
| echo 'environment.yml' | |
| conda env export | |
| echo 'forward model' | |
| echo 'ls' | |
| ls | |
| echo 'ls atomgpt' | |
| ls atomgpt | |
| echo 'atomgpt/examples/' | |
| ls atomgpt/examples/ | |
| echo 'atomgpt/examples/forward_model/' | |
| ls atomgpt/examples/forward_model/ | |
| python atomgpt/forward_models/forward_models.py --config_name atomgpt/examples/forward_model/config.json | |
| echo 'inverse model' | |
| #python atomgpt/examples/inverse_model/run.py | |
| coverage run -m pytest | |
| coverage report -m -i | |
| codecov | |
| #codecov --token="85bd9c5d-9e55-4f6d-bd69-350ee5e3bb41" | |
| find . -type f > after_test_files.txt | |