To get started with QimPy development, fetch QimPy from git and install it in develop mode as discussed in Installing QimPy. QimPy maintains a consistent object heirarchy in the API, input and checkpoint files, so once you get familiar with where to specify a setting in the input, you now also know where to find the corresponding outputs in the HDF5 checkpoint as well as the underlying source code related to that setting.

In fact, the Input file documentation and API Reference are both generated from the same documentation strings within the code. The main objects in the object heirarchy for QimPy all derive from qimpy.TreeNode, which sets up a consistent tree structure for the objects in memory, the checkpoint and the YAML input file. See the particularly detailed doc strings for the __init__ of any such class, e.g., starting with qimpy.dft.System, the root object created for DFT calculations. The parameters whose documentation contain a :yaml: tag are those that can be specified from the input file, while the rest are used internally in the code alone.

To get started with QimPy development, a great place to start is the QimPy issues page. In particular, look for issues labeled with good first issue. We of course greatly appreciate any and all feature contributions. If you like using the code but are not yet comfortable modifying it, expansion of the tutorials and improvement of the documentation will also be invaluable contributions!

Coding style

The repository provides a .editorconfig with indentation and line-length rules, and a pre-commit configuration to run black and flake8 to enforce and verify style. Please install this pre-commit hook by running pre-commit install within the working directory. While this hook will run automatically on filed modified in each commit, you can also use make precommit to manually run it on all code files.

Function/method signatures and class attributes must use type hints. Document class attributes using doc comments on the type hints when possible. Run make typecheck to perform a static type check using mypy before pushing code.

For all log messages, use f-strings as far as possible for maximum readability.

Run make test to invoke all configured pytest tests. To only run mpi or non-mpi tests specifically, use make test-mpi or make test-nompi.

Best practice: run make check to invoke the precommit, typecheck and test targets before commiting code.