Release Notes

1.1.1

Fixed:

  • Bump verison 1.1.0 to 1.1.1 sincedone.1.1.0 was already uploaded before to PyPI.

1.1.0

Added:

  • Use tests.txt, modify folder name from doc to docs.

  • Add Bala to contributor’s list in index.rst.

Fixed:

  • Use vectorization for computing connections.

1.0.9

Added:

  • Add unit tests for refined CIF radius for binary and ternary.

  • Add bobleesj.utils to the pip.txt and conda.txt requirement files.

  • Add deepdiff to test.txt.

  • Use bobleesj.utils to source CIF radius for all elements.

  • Relocate PCD .cif files that have no atomic site/label while preprocessing each .cif file.

  • Standarlize cifkit using scikit-package v0.1.0 including docformatter, prettier, and codespell for code formatting and linting.

  • Include an option to compute coordination metrics when CIF and CifEnsemble are initialized.

  • Implement compute_CN to separate computing CN related metrics, separated from computing connections.

  • Return objective function value after finding refined CIF radius.

Changed:

  • Source Mendeleeve values from bobleesj.utils.

Fixed:

  • Catch error for the polyhedron when the volume cannot be calculated due to flat surface.

  • Fix all local unit tests to pass with compute_CN() method.

  • Generate 5 by 5 by 5 supercell by default in instead of 3 by 3 by 3 to handle the case where a bigger supercell is required to accurate to determine the correct shortest distances from each site.

  • Fix Jupyter CIF doc rendering problem with PCD demo file.

  • Set line-length max to 90 instead of 79.

  • Fix error in polyhedron volume calculation for CN=5 and other polyhedrons with central atom on the same plane with equatorial atoms.

Removed:

  • Remove hard coded data for CIF and Pauling CN12 radius values. Retrieve them from bobleesj.utils.

1.0.6

Added:

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.