Installation

FLAKE is written in Python 3 (>=3.10). Required dependencies (installed automatically):

  • numpy

  • scipy

  • numba

  • pyyaml (CLI YAML input)

  • h5py (HDF5 map/trajectory files)

  • joblib (parallel sweeps)

Optional dependencies (for examples and documentation):

  • matplotlib

  • shapely

  • ase (for POSCAR import)

From PyPI

pip install flake-rigid

This installs the flake command-line entry point and all required dependencies.

From source

Source code is hosted at https://github.com/LamaKing/flake_rigid.

Clone the repository and install in editable mode (recommended for development):

git clone https://github.com/LamaKing/flake_rigid.git
cd flake_rigid
pip install -e ".[dev]"

This registers the flake command-line entry point and installs pytest for running the test suite.

Verify the installation:

flake --help
python -m pytest tests/ -q

Numba will JIT-compile the hot loops on the first run; subsequent runs are fast.

Examples

The examples/ folder contains Jupyter notebooks covering all major features. Open them with:

jupyter notebook examples/