Add energy derivatives to README #445
Workflow file for this run
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name: "Test tutorials" | |
on: | |
push: | |
branches: | |
- "master" | |
pull_request: | |
branches: | |
- "master" | |
schedule: | |
- cron: "0 0 * * 0" # Every Sunday at midnight | |
jobs: | |
tutorial-1: | |
runs-on: "ubuntu-latest" | |
defaults: | |
run: | |
shell: bash -l {0} | |
steps: | |
- name: "Check out" | |
uses: actions/checkout@v2 | |
- name: "Install dependencies with Mamba" | |
uses: conda-incubator/setup-miniconda@v2 | |
with: | |
activate-environment: test | |
environment-file: devtools/conda-envs/test-tutorials.yml | |
miniforge-variant: Mambaforge | |
python-version: 3.7 # Mimics Google Colab | |
- name: "List conda packages" | |
run: conda list | |
- name: "Convert the tutorial" | |
run: | | |
jupyter nbconvert --to python --stdout tutorials/openmm-torch-nnpops.ipynb > test.py | |
sed -i '/condacolab/d' test.py # Remove conda-colab | |
sed -i 's#&> /dev/null##g' test.py # Remove the output redirection | |
cat test.py | |
- name: "Run the tutorial" | |
run: ipython test.py |