Cifkit

Latest version: v1.0.6

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1.0.6

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**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 (https://github.com/bobleesj/cifkit/issues/12)
* print option for `compute_connections` in CifEnsemble (https://github.com/bobleesj/cifkit/issues/13)
* preprocessing option for `CifEnsemble` to handle input data more flexibly (https://github.com/bobleesj/cifkit/issues/15)

**Fixed:**

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

1.0.1

=====

**Fixed:**

* error computing polyhedron metrics: index 4 is out of bounds (https://github.com/bobleesj/cifkit/issues/10)

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