Contributing Guide¶

We welcome all contributions, big or small (provided they come with unit tests!). Here are some general guidelines and tips. Note that it is never too early to open a PR if you're looking for input or feedback!

Contributions are Acknowledged

Thank you for reading this page! If you need additional incentive to contribute to quacc, we plan to eventually submit a manuscript based on this code. If you contribute to quacc in a significant way (e.g. adding a new recipe or module), you will be contacted to opt-in for authorship once a draft is written. Regardless, all contributors are acknowledged in the About section of the documentation.

Steps to Contribute¶

To contribute to quacc, we recommend doing the following:

Fork the repository to your personal GitHub account.
Clone this forked repository to your local machine, e.g. via git clone <repo url>.git.
In the newly downloaded quacc base directory, run pip install -e .[dev] to install quacc in editable mode and with the development dependencies. For reproducibility purposes, we strongly recommend installing quacc in a fresh virtual environment.
Commit your changes and push them to your personal forked repository in a new branch.
Create a pull request (PR) to merge your changes into the main quacc repository.

Guidelines¶

General¶

Please abide by the following guidelines when contributing code to quacc:

All changes should have associated unit tests that pass. Code coverage should be maintained.
All code should include type hints and have internally consistent documentation for the inputs and outputs.
Use absolute paths where possible and avoid using os.chdir or os.getcwd(). This helps ensure that quacc can be run in multi-threading mode.
gzip large test files to save space.

Writing New Recipes¶

Tip

In general, the easiest way to develop a new recipe is to first make one for a cheap-to-run calculator (e.g. EMT for solids, LJ for molecules), which you can then basically copy and paste for your more expensive calculator of choice.

If contributing new recipes, please abide by the following guidelines:

Please mimic one of the other recipes as a general template for internal consistency.
Decorate your individual compute jobs with a @job decorator and your flows with a @flow decorator. Name them accordingly.
Add your new recipe to the List of Recipes.
In general, your tests for new recipes should use a small molecule/solid (and cheap settings, where possible) to ensure that the unit tests run quickly.

Style¶

In general, please try to keep the code style consistent when possible, particularly:

Use NumPy-style docstrings.
Address any relevant issues raised by the GitHub Actions test suite.
All Python code should be formatted with ruff (ruff check --fix && ruff format).

Unit Tests¶

General¶

All changes you make to quacc should be accompanied by unit tests and should not break existing tests. The full test suite will run automatically via GitHub Actions. If you are fixing a bug, include a regression test to make sure the fix you submit continues to work.

Running Locally¶

To run the core test suite locally, run pytest tests/core.

If you wish to test the behavior of a given workflow engine, run pytest tests/WORKFLOW_ENGINE where WORKFLOW_ENGINE is the name of your workflow engine.

Coverage¶

Each PR will report the code coverage once your tests pass, but if you'd like to generate a coverage report locally, you can use pytest-cov, such as by doing pytest --cov=quacc .

Monkeypatching¶

For recipes that involve a calculation that cannot be easily run in the test suite (e.g. the underlying calculator cannot be installed via pip or conda), you will need to make a conftest.py file in the recipe directory that monkeypatches the relevant functions (refer to the Gaussian recipe tests for an example). Ideally, the tests should be written in such a way that they would also pass if the executable were actually available and the conftest.py file were not applied. To run the test on your own machine without the conftest.py file applied, you can use the --noconftest flag when calling pytest. If this is not practical (e.g. because it would take too long), a separate minimal test suite can be made specifically for running on an HPC machine.

Warning

Never put a quacc import in the global scope of a conftest.py file. This causes havoc with patching the quacc SETTINGS variable.

Running a PR on an HPC Machine¶

It is possible to trigger the test suite on a Princeton-hosted HPC machine where the licensed executables are run without monkeypatching. If you are a member of the @Quantum-Accelerators, this will happen automatically. If you are not, then an admin will need to give permission. Permission is only needed if your PR is modifying a calculator or recipe.