CONTRIBUTING.md

Contribution guide

How to start?

You can contribute in multiples ways:

• Reporting an issue
• Requiring a new feature
• Testing the code and the software in different PC configurations and OS
• Improving the code
• Checking the documentation content
• Generating a new o improving the current BFE methods
• and much more...

For issues reporting we have created a templete, which contain almost everything needed to identify the problem.

Step-by-step guide

Before reporting an issue, require for a new feature or make a question

Please ensure that you have read the following docs:

• documentation and FAQ
• minimal examples section
• Previous reported issues
• Previous discussions

New feature

1. Make an issue with your feature description;
2. We shall discuss the design and its implementation details;
3. Once we agree that the plan looks good, go ahead and implement it.

Bugfix

1. Goto GitHub issues;
2. Pick an issue and comment on the task that you want to work on this feature;
3. If you need more context on a specific issue, please ask, and we will discuss the details.

Once you finish implementing a feature or bugfix, please send a Pull Request.

If you are not familiar with creating a Pull Request, here are some guides:

• http://stackoverflow.com/questions/14680711/how-to-do-a-github-pull-request
• https://help.github.com/articles/creating-a-pull-request/

Contribution best practices

Coming soon!

Github CI

Coming soon!

Documentation

The gmx_MMPBSA's documentation is based in Mkdocs-Material. We additionally use external plugins and modified code to optimize the content.

If you have some issues with building docs - please make sure that you installed the required pip packages.

Tests

Coming soon!

Adding new tests

Coming soon!

Integrations

If you have contributed a new functionality with extra dependencies, please ensure you have submitted the required tests (Coming soon!).