Developer documentation

This developer documentation contains the following sections:

1. Getting started explains how you can start developing code and documentation;

2. The Code organization section explains how you can find your way around the source code, and how the different modules/languages API interact with one another.

3. The Version number management section explains how we manage the version numbers of all the packages in the metatensor repository.

4. Local CI Testing explains how to run the GitHub Actions pipeline on your local machine for faster debugging.

5. Developer FAQ covers some common questsions and workflows.

• Getting started
  • Required tools
  • Getting the code
  • Running tests
  • Contributing to the documentation
  • Useful developer scripts
• Code organization
  • metatensor-core
  • metatensor-torch
  • metatensor rust crate
  • Python packages
• Version number management
  • Doing a release
• Local CI Testing
  • Installation
  • Running Matrix Jobs
  • Running Specific Tests
• Developer FAQ
  • How do I use environment variables to control tests?
  • How do I change the Python version used for local tests?
  • How do I run the full CI suite locally?
  • How do I run just the NumPy < 2.0 tests?
  • How do I run a single tox environment in CI?
  • How do I make a new release?
  • How do I handle new PyTorch versions?
  • How do I organize my commits for a Pull Request?

Development team

Metatensor is developed in the COSMO laboratory at EPFL, and made available under the BSD 3-clauses license. We welcome contributions from anyone, feel free to contact us if you need some help working with the code!