This repo is home to the OpenMM Cookbook and the OpenMM Tutorials
The latest release can be viewed here: https://openmm.github.io/openmm-cookbook
The main branch of this repo can be viewed on the development version: https://openmm.github.io/openmm-cookbook/dev/
To add a new cookbook add the ipynb notebook to the notebooks/cookbook folder and add a link to it in cookbook.md. To add a new tutorial add the ipynb notebook to the notebooks/tutorials folder and add a link to it in tutorials.md
Links to download the notebook, view it in GitHub, or open it in Google Colab are added to the rendered notebook on the website automatically. Any files required by the notebook should be placed in the same folder as the notebook --- they are required by both the testing apparatus and Google Colab. The notebook must also be added to index.md.
"Open in Google Colab" links to a copy of the notebook that is constructed when the documentation is built. This copy has a cell injected that allows the notebook's dependencies to be installed automatically. By default, each notebook will install the Conda Forge packages specified in the cookbook_default_conda_forge_deps variable in conf.py, and then download all the files in the notebook's folder into the notebook's execution environment. This can be configured on a per-notebook basis by adding the conda_forge_dependencies or required_files metadata entries to the notebook.
Notebook thumbnails can be configured in several ways, as described in the nbsphinx documentation.
First clone this repo, then create a conda environment using environment.yml. The cookbook can then be built using
make html
the created html will be in the build/html directory and can be viewed by opening build/html/index.html in a browser.
The cookbooks main branch is the development channel, it is rendered as https://openmm.github.io/openmm-cookbook/dev/, anytime the main branch is updated the rendered cookbook will be updated.
When a release is cut the current working state of the cookbook will be preserved as https://openmm.github.io/openmm-cookbook/refs/tags/${release}/index.html where ${release} is the release tag. e.g. https://openmm.github.io/openmm-cookbook/refs/tags/v0.1/index.html.
The latest version of the cookbook will point to the most recent release https://openmm.github.io/openmm-cookbook/latest/
Continuous integration is run on the main branch of the cookbook. Just the notebooks in notebooks/cookbook are run through the CI, tutorials are not (due to long compute time). There are two workflows: Main will test that the notebooks run with the latest release of OpenMM, Nightly will test that the notebooks run with the development version of OpenMM.
When a PR is triggered the cookbook will be rendered as https://openmm.github.io/openmm-cookbook/PR#/ where PR# is the pull request number e.g. PR16. Note that due to github actions permissions the Deploy to GitHub Pages step in the gh-pages workflow will only work correctly if the PR comes from a branch within https://github.com/openmm/openmm-cookbook and it will not work when the PR comes from a personal fork.