PQAnalysis 1.4.0

PQAnalysis is a python package for the analysis of PQ simulations.

PQAnalysis

The main purpose of this package is to provide useful tools for the analysis of the Molecular Dynamics software package PQ. Furthermore, the intent of this package is to enable straightforward implementations of newly developed analysis tools on top of the provided API.

The future development of this package focuses on two main goals. On the one hand the enhancement of the provided analysis tools and extending its API to be compatible with many other different Molecular Dynamics engines. As this project is only a hobby project of the maintainers, any contributions considering enhancement or bug fixes are highly welcomed.

Installation

Install with pip:

pip install pqanalysis

Development

Clone the PQAnalysis GitHub repository and navigate into the directory:

git clone https://github.com/MolarVerse/PQAnalysis.git
cd PQAnalysis

Install in editable mode with test dependencies:

pip install -e ".[test]"

Run the test suite:

python -m pytest

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