Contribution Guide¶
Project Goal¶
Provide robust density functional theory workflows for calculating thermodynamic properties in temperature and composition space.
How to Contribute¶
Clone the repository to your local machine
Create a new branch for your addition or changes (
git checkout -b mybranchname
)Write code or make changes and commit them to your branch
Push your branch to the repository (
git push origin mybranchname
)Submit a pull request
After you submit a merge request, other members of the group are able to review your changes and give feedback. Someone with a rank of Master or higher in the project can merge your commits into the master branch.
Style Guidelines¶
In general, code style should follow PEP8 and PEP20. Specifics are summarized below:
Code should be indented using spaces, not tabs. One indentation = 4 spaces
Lines longer than 100 should be manually wrapped, but prefer readability
Minimize blank lines: 2 around top level classes functions, 1 in nested functions
Workflows, Fireworks, and Firetasks should follow the same naming scheme as in atomate
Include docstrings for classes and functions (see code), add comments where needed
Function and variable names should be descriptive (not ‘x’ or ‘xx’) and all lowercase_with_underscores
Class names should be descriptive CapitalWords