Contributing

Filing an Issue

This is the way to report issues and also to request features.

Go to Graph-mol's GitHub Issues.
Look through open and closed issues to see if there has already been a similar bug report or feature request. GitHub's search feature may aid you as well.
If your issue doesn't appear to be a duplicate, file an issue.
Please be as descriptive as possible!

Pull Request

Fork the repository on GitHub.
Create a new branch for your work.
Install development python dependencies, by running pipenv in the top-level directory with Pipfile:
```
$ pipenv sync --dev
$ pipenv shell
```
Make your changes (see below).
Send a GitHub Pull Request to the master branch of Graph-mol.

Step 4 is different depending on if you are contributing to the code base or documentation.

Code

Run pytest using
```
make test
```
If any tests fail, and you are unable to diagnose the reason, please refer to Filing an Issue.
Complete your patch and write tests to verify your fix or feature is working. Please try to reduce the size and scope of your patch to make the review process go smoothly.
Run the tests again and make any necessary changes to ensure all tests pass.
Run black to ensure correct linting of the python code, in the top-level directory as:
```
$ make black
```

Documentation

Enter the docs directory.
Make your changes to any files.
Run make clean && make html. This will generate html files in a new _build/html/ directory.
Open the generated pages and make any necessary changes to the .rst files until the documentation looks properly formatted.

TODO

Add docs
Add TokenGT
Implement half precision