Contributing

You first need to install if you want to contribute to the code.

You may want to take a look into qcip_tools, the base library behind nachos.

Design rules

The code is written in Python 3, and follows the (in)famous PEP-8. You can check it by running make lint, which launch the flake utility.
Codes and comments are written in english.
The code is documented using docstrings and Sphinx. The docstrings must contains the basic description of the function, as well as a description of the paramters (with the :type instruction, please).
The code is tested. You can launch the test series by using make test. Every functionality should be provided with at least one unit test. Every script should be provided with at least one unit test. You may need test files to do so, but try to make them small (say, don't use d-aug-cc-pVDZ while STO-3G could do the job).
The package is documented. You can generate this documentation by using make doc. Non-basic stuffs should be explained in this documentation. Don't forget to cite some articles or website if needed.

Adapted from the (in)famous Git flow.

Development is made in dev branch.
Functionalities are added through pull requests (PR) to the dev branch. Do not work in dev directly, but create a new branch (git checkout -b my_branch upstream/dev).
Theses pull requests should be unitary, and include unit test(s) and documentation if needed. The test suite must succeed for the merge request to be accepted.
The pull requests will be reviewed before acceptance.
At some (random) points, a new version will appear, with a tag of the form vXX.

Note

Since nachos now rely on pip-tools, the workflow is currently the following :

Normal installation use pip-sync && pip install -e . (make init)
To update the dependencies from upstream, pip-sync (make sync).
To update the requirements.txt (and thus the actual version of the dependencies), a specific merge request is done, with the result of pipenv lock (followed by make sync on the dev's machine).