pycf-crystalfield 0.1.0

Python crystal field theory modules

pycf is a collection of Python modules for crystal field theory and spin Hamiltonian calculations. It provides tools for setting up and fitting energy levels of rare-earth ions using crystal-field Hamiltonians, as well as utilities for working with spin Hamiltonians and transition intensities. The core library is implemented in C99 for performance, with Python/Cython wrappers for ease of use.

Status and Quality

For detailed installation instructions, see INSTALL.md.

Quick Start (Development)

git clone https://github.com/mikereidnz/pycf.git
cd pycf
python3 -m venv env
source env/bin/activate
pip install -e ".[test,examples]"
python -m pytest tests/ -q

Project Structure

• cfl/ — C99 core library for setting up and fitting Hamiltonians.

• pycf/ — Python/Cython wrappers

• examples/ — End-to-end workflows for real materials

• tests/ — Python and C unit tests

Documentation

• INSTALL.md — Installation guide with platform-specific instructions

• docs/legacy/ — Legacy technical documentation preserved for reference

• examples/ — Material-specific usage examples

Authorship

Originally developed by Sebastian Horvath ([e-mail]). Currently maintained by Mike Reid ([e-mail]).

A legacy version is available at https://bitbucket.org/sebastianhorvath/pycf/ and also on the “legacy” branch of this repository.

License

GNU General Public License v3 (GPLv3)