molcryst 0.0.1

Python package for manipulating molecular crystals

molcryst

molcryst is a Python package for representing and analyzing molecular crystals, with an emphasis on a clear crystal object model (COM) and exact, reproducible symmetry handling.

This repository currently contains a 0.0.1 pre-alpha scaffold: packaging, docs skeleton, and a development plan that translates the v0.1 specs into an implementation order.

Status

• Development status: pre-alpha (0.0.x)
• Target: 0.1.0 implements the v0.1 spec subset

Install (editable, for development)

python -m pip install -U pip
pip install -e ".[test,docs,dev]"

Run tests

pytest

Build docs locally

mkdocs serve