Developer Guide

Contributions are welcome! Please feel free to submit a Pull Request.

Setting Up for Development

git clone https://github.com/Yi5817/Genarris.git
cd Genarris
git submodule update --init --recursive
pip install -e .

Adding a New Energy Calculator

  1. Create a new module under gnrs/energy/.

  2. Implement a class that inherits from EnergyCalculatorABC.

  3. Register the new calculator in gnrs/core/registry.py.

See the gnrs.energy page for the base class interface.

Adding a New Optimizer

  1. Create a new module under gnrs/optimize/.

  2. Implement a class that inherits from GeometryOptimizerABC.

  3. Register the new optimizer in gnrs/core/registry.py.