pycf-crystalfield 0.2.0

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.

Branches

• main — recommended for users who want stability. Updated when a development cycle reaches a tagged release.

• devel — current integration branch. Track this if you want to follow ongoing work and try features before they land on main; expect occasional breakage.

• Feature branches (feat/...) — in-progress work, opened for review via pull requests. Comment on them if you want to influence a feature before it merges into devel.

• legacy — mirrors Sebastian Horvath’s original Bitbucket repository (https://bitbucket.org/sebastianhorvath/pycf/). Provided for historical reference; not actively developed.

By default git clone checks out main; pass -b devel (or git checkout devel after cloning) to follow the development branch.

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)