Contributing#

Contributions are welcome, and they are greatly appreciated! Every little bit helps, and credit will always be given.

You can contribute in many ways:

Types of Contributions#

Report Bugs#

Report bugs at molssi-seamm/seamm_ff_util#issues.

If you are reporting a bug, please include:

Your operating system name and version.
Any details about your local setup that might be helpful in troubleshooting.
Detailed steps to reproduce the bug.

Fix Bugs#

Look through the GitHub issues for bugs. Anything tagged with “bug” and “help wanted” is open to whoever wants to implement it.

Implement Features#

Look through the GitHub issues for features. Anything tagged with “enhancement” and “help wanted” is open to whoever wants to implement it.

Write Documentation#

SEAMM_FF_Util could always use more documentation, whether as part of the official SEAMM_FF_Util docs, in docstrings, or even on the web in blog posts, articles, and such.

Submit Feedback#

The best way to send feedback is to file an issue at molssi-seamm/seamm_ff_util#issues.

If you are proposing a feature:

Explain in detail how it would work.
Keep the scope as narrow as possible, to make it easier to implement.
Remember that this is a volunteer-driven project, and that contributions are welcome :)

Get Started!#

Ready to contribute? Here’s how to set up seamm_ff_util for local development.

Fork the seamm_ff_util repo on GitHub.

Clone your fork locally:

$ git clone git@github.com:your_name_here/seamm_ff_util.git

Install your local copy into a virtualenv. Assuming you have virtualenvwrapper installed, this is how you set up your fork for local development:
```
$ mkvirtualenv seamm_ff_util
$ cd seamm_ff_util/
$ python setup.py develop
```
Create a branch for local development:
```
$ git checkout -b name-of-your-bugfix-or-feature
```
Now you can make your changes locally.
When you’re done making changes, check that your changes pass flake8 and the tests, including testing other Python versions with tox:
```
$ flake8 seamm_ff_util tests
$ python setup.py test or py.test
$ tox
```
To get flake8 and tox, just pip install them into your virtualenv.

Commit your changes and push your branch to GitHub:

$ git add .
$ git commit -m "Your detailed description of your changes."
$ git push origin name-of-your-bugfix-or-feature

Submit a pull request through the GitHub website.

Pull Request Guidelines#

Before you submit a pull request, check that it meets these guidelines:

The pull request should include tests.
If the pull request adds functionality, the docs should be updated. Put your new functionality into a function with a docstring, and add the feature to the list in README.rst.
The pull request should work for Python 3.5, 3.6 and 3.7, and for PyPy. Check https://travis-ci.org/molssi-seamm/seamm_ff_util/pull_requests and make sure that the tests pass for all supported Python versions.

Tips#

To run a subset of tests:

$ py.test tests.test_forcefield