Update env.yml #4
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| name: Python Package using Conda | |
| on: [push] | |
| jobs: | |
| build-linux: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| max-parallel: 5 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python 3.9 | |
| uses: actions/setup-python@v3 | |
| with: | |
| python-version: 3.9 | |
| - name: Add conda to system path | |
| run: | | |
| # $CONDA is an environment variable pointing to the root of the miniconda directory | |
| echo $CONDA/bin >> $GITHUB_PATH | |
| - name: Install dependencies | |
| run: | | |
| conda env update --file env.yml --name base | |
| - name: Lint with flake8 | |
| run: | | |
| conda install flake8 | |
| # stop the build if there are Python syntax errors or undefined names | |
| flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics | |
| # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide | |
| flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics | |
| - name: Test with pytest | |
| run: | | |
| conda install pytest | |
| pytest | |
| - name: Test run | |
| run: | | |
| python setup.py sdist | |
| tar -xvf dist/gnnom-1.0.tar.gz | |
| cd gnnom-1.0 | |
| python gnnom/apply_nn.py p mw test/SASDCF8.dat 44.66 2.74 --n 1000 --mode DEBUG --units nanometer | |
| python gnnom/apply_nn.py p dmax test/SASDCF8.dat 44.66 2.74 --n 1000 --mode DEBUG --units nanometer | |
| python gnnom/apply_nn.py p mw test/SASDCK2.dat 0.037 32.87 --n 1001 --mode DEBUG --units angstrom | |
| python gnnom/apply_nn.py p dmax test/SASDCK2.dat 0.037 32.87 --n 1001 --mode DEBUG --units angstrom | |
| python gnnom/apply_nn.py p mw test/SASDAB2.dat 1206.41 1.3 --n 1002 --mode DEBUG --units nanometer | |
| python gnnom/apply_nn.py p dmax test/SASDAB2.dat 1206.41 1.3 --n 1002 --mode DEBUG --units nanometer | |
| python gnnom/apply_nn.py p mw test/SASDA92.dat 1206.41 1.3 --n 1003 --mode DEBUG --units nanometer | |
| python gnnom/apply_nn.py p dmax test/SASDA92.dat 1206.41 1.3 --n 1003 --mode DEBUG --units nanometer |