PQAnalysis reads structures, trajectories, velocities and Hessians produced by PQ. Its command-line and Python interfaces share parsers, numerical kernels and schema-defined outputs for RDF, MSD, VACF, vibrational, spectral and momentum analyses.
Development focuses on validated analysis methods and support for additional molecular-dynamics engines. The maintainers develop PQAnalysis in their free time; focused analysis contributions and bug fixes are welcome.
Install with pip:
pip install pqanalysis
Clone the repository and install the development, test and documentation dependencies in an isolated environment:
git clone https://github.com/MolarVerse/PQAnalysis.git
cd PQAnalysis
python -m venv .venv
source .venv/bin/activate
python -m pip install -e ".[dev,test,docs]"
Run the test suite with both debug and release runtime type checking:
bash pytest.sh
The developer documentation covers package architecture, adding an analysis, scientific validation and the tag-driven release process. The function index lists the supported Python entry points directly.
Use squash merges for pull requests. The pull request title becomes the commit message on the target branch, so PR titles must follow Conventional Commits:
feat: add a new analysis command
fix(io): handle missing trajectory data
The local commit hook is optional contributor feedback. Enable it with:
git config core.hooksPath .githooks