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How to contribute
We welcome contributions from external contributors, and this document describes how to merge code changes into this selector.
Getting Started
- Make sure you have a GitHub account.
- Fork this repository on GitHub.
- On your local machine, clone your fork of the repository.
Making Changes
- Add some really awesome code 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.
- When you are ready for others to examine and comment on your new feature, navigate to your fork of selector 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.
- If you're providing a new feature, you must add test cases and documentation.
- When the code is ready to go, make sure you run the test suite using pytest.
- When you're ready to be considered for merging, check the "Ready to go" box on the PR page to let the selector devs know that the changes are complete. The code will not be merged until this box is checked, the continuous integration returns checkmarks, and multiple core developers give "Approved" reviews.
Python Virtual Environment for Package Development
Here is a list of version information for different packages that we used for selector,
python==3.7.11
rdkit==2020.09.1.0
numpy==1.21.2
scipy==1.7.3
pytest==6.2.5
pytest-cov==3.0.0
tox==3.24.5
flake8==4.0.1
pylint==2.12.2
codecov=2.1.12
# more to be added
Conda, venv and
virtualenv are your good friends and anyone of them
is very helpful. I prefer Miniconda on my local machine.