A Key-Value/Array Schema for Quantum Chemistry
The purpose of this schema is to provide API like access to pre-existing quantum chemistry packages to enable more complex workflows. The core of this is to avoid parsing ASCII-based output files and place output variables, vectors, matrices in a consistent format that can be easily parsed.
Please see the website for the current specification.
Install the package with development dependencies and set up pre-commit hooks:
pip install -e .
pip install pre-commit
pre-commit installPre-commit will automatically lint and format code on each commit using ruff.