Contributing to autoplex

Contributing to autoplex#

  • Please write unit tests; this is a requirement for any added code to be accepted. (Automated testing will be performed using pytest; you can look into the tests folder for examples).

  • Please ensure high coverage of the code based on the tests (you can test this with coverage).

  • Please use numpy docstrings (use an IDE and switch on this docstring type; you can check examples in our code base; the docstring should be useful for other people)

  • Please ensure that type hints are added for each variable, function, class, and method (this helps code readability, especially if someone else wants to build on your code).

  • Please write the code in a way that gives users the option to change parameters (this is mainly applicable, for example, fitting protocols/flows). In other words, please avoid hardcoding settings or physical properties. Reasonable default values should be set, but the user needs to have the opportunity to modify them if they wish.

General code structure#

  • We are currently aiming to follow the code structure below for each submodule (This is an initial idea; of course, this could change depending on the needs in the future)

    • autoplex/submodule/job.py (any jobs defined will be inside this module)

    • autoplex/submodule/flows.py (workflows defined will be hosted in this module)

    • autoplex/submodule/utils.py (all functions that act as utilities for defining flow or job, for example, a small subtask to calculate some metric or plotting, will be hosted in this module)

Formatting requirements#

  • Variable names should be descriptive and should use snake case (variable_name, not VariableName).

  • If you define a Maker, please use python class naming convention (e.g., PhononMaker, RssMaker).

Commit guidelines#

  1. pip install pre-commit.

  2. Next, run pre-commit install (this will install all the hooks from pre-commit-config.yaml)

  3. Step 1 and 2 needs to be done only once in the local repository

  4. Proceed with modifying the code and adding commits as usual. This should automatically run the linters.

  5. To manually run the pre-commit hooks on all files, just use pre-commit run --all-files

  6. To run pre-commit on a specific file, use pre-commit run --files path/to/your/modified/module/

Please check out atomate2 for example code (https://github.com/materialsproject/atomate2)