1.0.6

Added:

• cifkit final version to JOSS (Journal of Open Source Software)

1.0.6rc0

What's Changed

• Add Jupyter notebook ouputs to online docs by @bobleesj in #63
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #66
• Fix grammar per JOSS feedback, fix code example margin, remove reviews by @bobleesj in #68
• Release 1.0.6 - JOSS paper acceptance by @bobleesj in #70

Full Changelog: 1.0.5...1.0.6rc0

1.0.5

Added:

• pre-commit hook for each pull request
• 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

1.0.5rc0

What's Changed

• Add news item CI by @bobleesj in #28
• Delete mypy.ini, testing CI fail without news by @bobleesj in #30
• Testing news CI bug by @bobleesj in #32
• cifkit documentation based on revision, add dynamic versioning in pyproject.toml by @bobleesj in #37
• Add build wheel CI and use conda.txt and pip.txt for requirements by @bobleesj in #40
• Use reusable CI workflow for automated PyPI/GitHub release, add pre-commit for each PR, simplify issue templates by @bobleesj in #46
• Support Materials Project, CCDC .cif files by @bobleesj in #47
• Apply docstring automatic format, add docstrings to CIF object, set line-width to 90, fix typos by @bobleesj in #49

Full Changelog: v1.0.4...1.0.5rc0

v1.0.4

[1.0.4] - 2024-09-03

Fixed

• do not print atom site info during Cif init

v1.0.3

[1.0.3] - 2024-09-03

Added

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

Fixed

• update U Pauling CN12 value from 1.51 to 1.516

v1.0.2

[1.0.2] - 2024-07-09

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)

What's Changed

• Fix polyhedron error, improve UX for CifEnsemble, fix histogram label by @bobleesj in #17

Full Changelog: 1.0.1...1.0.2

v1.0.1

Fixed

• Error computing polyhedron metrics: index 4 is out of bounds, see Issue #10.

v1.0.0

What's Changed

• Add test codecov by @bobleesj in #6
• Remove duplicate points for files with atomic mixing by @bobleesj in #9