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Contributing

How to contribute to this project.

Fork this repository

Fork this repository before contributing.

Clone your fork

Next, clone your fork to your local machine, keep it up to date with the upstream, and update the online fork with those updates.

git clone https://github.com/YOUR-USERNAME/IDPConformerGenerator.git
cd IDPConformerGenerator
git remote add upstream git://github.com/julie-forman-kay-lab/IDPConformerGenerator.git
git fetch upstream
git merge upstream/master
git pull origin master

Install for developers

Create a dedicated Python environment where to develop the project. If you are using Anaconda go for:

conda env create -f requirements.yml

Install the package in the repository:

python setup.py develop --no-deps

This configuration, together with the use of the src folder layer, guarantee that you will always run the code after installation. Also, thanks to the develop flag, any changes in the code will be automatically reflected in the installed version.

Make a new branch

From the master branch create a new branch where to develop the new code:

git checkout master
git checkout -b new_branch

Develop the feature and keep regular pushes to your fork with comprehensible commit messages.

git status
git add (the files you want)
git commit (add a nice commit message)
git push origin new_branch

While you are developing, you can execute tox as needed to run your unittests or inspect lint, etc. tox usage is described in the last section of this page.

Update CHANGELOG

Update the changelog file under docs/CHANGELOG.rst with an explanatory bullet list of your contribution. Add that list right after the main title and before the last version subtitle:

Changelog
=========

* here goes my new additions explain them shortly and well

vX.X.X (1900-01-01)
-------------------

Also add your name to the authors list at docs/AUTHORS.rst.

Pull Request

Once you are finished, you can Pull Request you additions to the main repository, and engage with the community. Please read the docs/PULLREQUEST.rst guidelines first, you will see them when you open a PR.

Before submitting a Pull Request, verify your development branch passes all tests as :ref:`described bellow<Uniformed Tests with tox>` . If you are developing new code you should also implement new test cases.

Uniformed Tests with tox

Thanks to Tox we can have a unified testing platform where all developers are forced to follow the same rules and, above all, all tests occur in a controlled Python environment.

Before creating a Pull Request from your branch, certify that all the tests pass correctly by running:

tox

These are exactly the same tests that will be performed online in the Github Actions.

Also, you can run individual environments if you wish to test only specific functionalities, for example:

tox -e lint  # code style
tox -e build  # packaging
tox -e docs  # only builds the documentation
tox -e tests  # runs code unit tests for your python version
tox -e tests -- -vv  # for full verbosity