Changelog¶

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

0.0.2 ¶

Changelog descriptions for release 0.0.1.
ccu structure permute: create permutations of atoms within a structure
ccu fed: a GUI utility for creating free energy diagrams
ccu adsorption place-adsorbate now includes additional intermediates
ccu bader: CLI utility for Bader charge analysis
ccu.hubbard: calculation of Hubbard U parameter by the linear response method of M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005).
ccu.relaxation: standard function for running DFT calculation with ASE
ccu.thermo: CLI utility and Python API for thermochemistry

Format changelog in Keep a Changelog style.
Testing with Tox to Nox
Drop pylint for Ruff + Mypy
sitefinder.MOFSiteFinder no longer includes between-linker sites by default, pass between_linkers=True to obtain previous behaviour