How to contribute

We welcome contributions from external contributors, and this document describes how to merge code changes into pyscreener.

Getting Started

Install the development version of pyscreener: pip install -e .[dev]
Install the the pre-commit hooks: pre-commit install
Add some changes to your local fork. It's usually a good idea to make changes on a branch with the branch name relating to the feature you are going to add.
If you're providing a new feature, you must add test cases and documentation.
Complete the checklist below
When you are ready for others to examine and comment on your new feature, navigate to your fork of pyscreener on GitHub and open a pull request (PR). Note that after you launch a PR from one of your fork's branches, all subsequent commits to that branch will be added to the open pull request automatically. Each commit added to the PR will be validated for mergability, compilation and test suite compliance; the results of these tests will be visible on the PR page.
When you believe the PR has reached its final draft, check the "Ready to go" box below to let the pyscreener devs know that the changes are complete. The code will not be considered for merging until this box is checked, the continuous integration returns checkmarks, and multiple core developers give "Approved" reviews.