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MolModa Documentation

This repository contains the documentation for MolModa, developed by the Durrant Lab at the University of Pittsburgh.

Environment

We use GNU Make to automate development; thus, please make sure you have this installed on your system. This repository uses Material for MKDocs that is managed with a conda environment. Run

make environment

to create a conda environment called molmoda-docs-dev. All make command automatically use this conda environment.

Editing

You can create a live server to view changes in real time by running the following command.

make serve

Building

To compile the website, run the following bash command in the repository root.

make docs

This will create a public/ directory with the website's HTML files. You can then run the following command to open documentation in your browser.

make open-docs

Deploying

We use bump-my-version to release a new version. This will create a git tag that is used by poetry-dynamic-version to generate version strings.

However, we are using Calendar Versioning which means we need to manually specify new versions. For example, to bump the version to November 8, 2024, you would run the following command after activating the relevant conda environment.

bump-my-version bump --new-version 2024.11.8

After releasing a new version, you need to push and include all tags.

git push --follow-tags

License

All data, information, documentation, and associated content provided within this project are released under the CC BY-SA 4.0 license as specified in LICENSE.