Contributing

General

We certainly welcome bugfixes and contributions as pull requests (PRs). All PRs must come with associated unit tests and pass the test suite in order to be merged.

Dependencies

To install the dependencies for the test suite, install the [dev] extras:

pip install -e .[dev]

To install the dependencies for the documentation, install the [docs] extras:

pip install -e .[docs]

Running the Tests

To run the test suite, use the following command in the base directory or tests directory:

pytest .

Formatting

All code for xtb_ase is formatted using black, isort, and ruff (although this will be fixed automatically after your PR is merged).

Building the Docs

To build the documentation, run the following in the base directory:

mkdocs serve