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Development Setup

This page describes a typical development environment for working on MolPy.

1. Clone the repository

git clone https://github.com/MolCrafts/molpy.git
cd molpy

2. Create and activate a virtual environment

Use your preferred tool (venv, conda, poetry, etc.). Example with venv:

python -m venv .venv
source .venv/bin/activate   # on Linux/macOS
# .venv\Scripts\activate    # on Windows (PowerShell/CMD)

3. Install MolPy in editable mode

pip install -U pip
pip install -e .[dev]

The [dev] extra (if defined) should pull in testing and linting tools used by the project.

4. Run tests

Make sure the test suite passes locally before making changes:

pytest

You can run specific subsets during development:

pytest tests/test_core/test_frame.py
pytest -k \"lammps\"        # run tests whose names contain 'lammps'

5. Optional tools

Depending on what you work on, you may also want:

  • A recent version of LAMMPS, Packmol, or other external tools for local experiments (not required for unit tests).
  • freud, RDKit, or other third‑party libraries used by analysis and adapter modules.

External tools are not strictly required to build MolPy, but certain examples and advanced tests may depend on them.