Release Notes

1.0.6

Added:

• Publish cikift to Journal of Open Source Software (JOSS) with DOI: 10.21105/joss.05923.

1.0.5

Added:

• Add docstrings to Cif and CifEnsembleo classes.

• Add support for ICSD, COD, MP, CCDC files.

• Use GitHub Actions to deploy to PyPI and update CHANGELOG.rst.

1.0.3

Added:

• Support .cif file formats of PCD, COD, Materials Studio, ICSD.

Fixed:

• Update U Pauling CN12 value from 1.51 to 1.516.

1.0.2

Added:

• Initializing progress statement for CifEnsemble to enhance user experience.

• Print option for compute_connections in CifEnsemble.

• Preprocessing option for CifEnsemble to handle input data more flexibly.

Fixed:

• Error computing polyhedron metrics: index 4 is out of bounds for axis 0 with size 4.

• Warning for using categorical units to plot a list of strings for histogram generation.

• Misclassification issue during preprocessing: do not move to ‘others’ folder if elements do not belong to Mendeleev table.