atoMEC

Changelog: Bugfixes Automatic publishing to PyPI with new release (#119) CalcPressure function does not permanently alter the density and radius properties of the Atom (#126) Remove np.matrix references (will be deprecated) (#137) Replace incorrect if force_bound call (#151) Improvements Test suite created (#135) and added to CI (#159) Chemical potential limits adjust dynamically (#157) Temporary joblib folders have clearer names (#138) Mean ionization state now property of StaticKS.Density object (#129) Warning boxes added to Sphinx docs (#127) New features Band-structure model implemented (#123) postprocess.localization module created, with functionality to calculate the electron localization function (#130) postprocess.conductivity module created, with functionality to compute the Kubo-Greenwood conductivity (#139) GGA xc-functionals now supported (#142) Counting approach for mean ionization state (#149) postprocess.pressure module created, with various methods to calculate pressure (#150)If you use this software, please cite it using these metadata