Collaborative Github Workflow
=============================

For developers interested in expanding pymatgen for their own purposes, we
recommend forking pymatgen directly from the
`pymatgen GitHub repo`_. Here's a typical workflow (adapted from
http://www.eqqon.com/index.php/Collaborative_Github_Workflow):

.. note::

   Ignore the Github fork queue. Let the maintainer of pymatgen worry about
   the fork queue.

1. Create a free GitHub account (if you don't already have one) and perform the
   necessary setup (e.g., install SSH keys etc.).
2. Fork the pymatgen GitHub repo, i.e., go to the main
   `pymatgen GitHub repo`_ and click fork to create a copy of the pymatgen code
   base on your own Github account.
3. Install git on your local machine (if you don't already have it).
4. Clone *your forked repo* to your local machine. You will work mostly with
   your local repo and only publish changes when they are ready to be merged:

   ::

       git clone git@github.com:YOURNAME/pymatgen.git

   Note that the entire Github repo is fairly large because of the presence of
   test files, but these are absolutely necessary for rigorous testing of the
   code.
5. It is highly recommended you install all the optional dependencies as well.
6. Code (see `Coding Guidelines`_). Commit early and commit often. Keep your
   code up to date. You need to add the main repository to the list of your
   remotes. Let's name the upstream repo as mpmaster (materialsproject master).

   ::

       git remote add mpmaster git://github.com/materialsproject/pymatgen.git

   Make sure your repository is clean (no uncommitted changes) and is currently
   on the master branch. If not, commit or stash any changes and switch to the
   master.

   ::

      git checkout master

   Then you can pull all the new commits from the main line

   ::

      git pull mpmaster master

   Remember, pull is a combination of the commands fetch and merge, so there may
   be merge conflicts to be manually resolved.

7. Publish your contributions. Assuming that you now have a couple of commits
   that you would like to contribute to the main repository. Please follow the
   following steps:

   a. If your change is based on a relatively old state of the main repository,
      then you should probably bring your repository up-to-date first to see if
      the change is not creating any merge conflicts.
   b. Check that everything compiles cleanly and passes all tests.
      The pymatgen repo comes with a complete set of tests for all modules. If
      you have written new modules or methods, you must write tests for the new
      code as well (see `Coding Guidelines`_). Install and run pytest in your
      local repo directory and fix all errors before continuing further.
   c. If everything is ok, publish the commits to your github repository.

      ::

         git push origin master

8. Now that your commit is published, it doesn't mean that it has already been
   merged into the main repository. You should issue a merge request to
   pymatgen maintainers. They will pull your commits and run their own tests
   before releasing.

"Work-in-progress" pull requests are encouraged, especially if this is your
first time contributing to pymatgen, and the maintainers will be happy to
help or provide code review as necessary. Put "[WIP]" in the title of your
pull request to indicate it's not ready to be merged.

Coding Guidelines
=================

Given that pymatgen is intended to be long-term code base, we adopt very strict
quality control and coding guidelines for all contributions to pymatgen. The
following must be satisfied for your contributions to be accepted into pymatgen.

1. **Unit tests** are required for all new modules and methods. The only way to
   minimize code regression is to ensure that all code are well-tested. If the
   maintainer cannot test your code, the contribution will be rejected.
2. **Python PEP 8** `code style <http://www.python.org/dev/peps/pep-0008/>`_.
   We allow a few exceptions when they are well-justified (e.g., Element's
   atomic number is given a variable name of capital Z, in line with accepted
   scientific convention), but generally, PEP 8 must be observed. Code style
   will be automatically checked for all PRs and must pass before any PR is merged.
   To aid you, you can copy the example pre-commit hook into your .git/hooks
   directly. This will automatically run pycodestyle and other linting services
   prior to any commits. At the very least, copy pre-commit to .git/hooks/pre-push.
3. **Python 3**. We only support Python 3.8+.
4. **Documentation** required for all modules, classes and methods. In
   particular, the method doc strings should make clear the arguments expected
   and the return values. For complex algorithms (e.g., an Ewald summation), a
   summary of the algorithm should be provided, and preferably with a link to a
   publication outlining the method in detail.
5. **IDE**. We highly recommend the use of Pycharm. You should also set up
   pycodestyle and turn those on within the IDE setup. This will warn of any
   issues with coding styles. Many code style errors can be done by simply
   selecting the entire code and using the Code->Reformat Code within Pycharm.

For the above, if in doubt, please refer to the core classes in pymatgen for
examples of what is expected.

A word on coding for Python 2 compatibility
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

As of 2019, pymatgen no longer requires code to be Python 2 compatible, and
current versions of the code are not supported with Python 2. If you need a
version of pymatgen that works with Python 2, please use a version before
2018, but note this will be missing the latest bug fixes. This change follows
the broader Python community no longer supporting Python 2, including numpy.

.. _`pymatgen's Google Groups page`: https://groups.google.com/forum/?fromgroups#!forum/pymatgen/
.. _`pymatgen GitHub repo`: https://github.com/materialsproject/pymatgen
