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CHANGELOG.rst

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Release Notes

1.0.6

Added:

  • cifkit accepted to JOSS

1.0.5

Added:

  • pre-commit hook for each pull request
  • automated PyPI
  • Core docstrings to Cif and CifEnsembleo classes
  • CifEnsemble support for ICSD, COD, MP files
  • Support CCDC CIF files
  • Use GitHub Actions to deploy to PyPI and update CHANGELOG.rst

Fixed:

  • Simpler issue templates used in Billinge Group
  • Preprocess .cif files in CifEnsemble before initializing into CIF objects

Removed:

  • Support for click module

1.0.4

Fixed:

  • do not print atom site info during Cif init

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 (#12)
  • print option for compute_connections in CifEnsemble (#13)
  • preprocessing option for CifEnsemble to handle input data more flexibly (#15)

Fixed:

  • error computing polyhedron metrics: index 4 is out of bounds for axis 0 with size 4 (#10)
  • warning for using categorical units to plot a list of strings for histogram generation (#11)
  • misclassification issue during preprocessing: do not move to 'others' folder if elements do not belong to Mendeleev table (#14)

1.0.1

Fixed:

  • error computing polyhedron metrics: index 4 is out of bounds (#10)

1.0.0

Added:

  • issue and pull request templates.

### Fixed

  • duplicate connected points in connections with atomic mixing (#7)