v0.4.1

Package requirements have been loosened for better compatibility in python environments.

What's Changed

🤷‍♂️ Other Changes

• Loosen requirements by @AntObi in #120

Full Changelog: v0.4...v0.4.1

v0.4

What's Changed

• Publication folder now updated with SMACT-crystal structure prediction scripts
• oliynyk.json has been replaced with oliynyk.csv which contains the feature labels
• oliynyk_preprocessed.csv has been added with the missing values imputed which is now the default oliynyk embedding

Automated release notes

• Publication updates by @AntObi in #87

Full Changelog: v0.3.1...v0.4

v0.3.1

What's Changed

• Removed warning about standardisation when the Embedding class is instantiated

• composition_featuriser allows custom columns to be used for featurising formulas

• Remove warning by @AntObi in #85

• Comp updates by @AntObi in #86

Full Changelog: v0.3.0...v0.3.1

v0.3.0

What's Changed

• Feature labels now preserved for representations where present
• Linear representations (atomic numbers, pettifor scale) are now usable as one-hot encoded vectors
• Fixed kwargs bug in dimension_plotter

Automated Release notes

• Composition updates by @AntObi in #65
• Composition updates by @AntObi in #66
• Kwargs updates by @AntObi in #70
• Feature labels by @AntObi in #73
• Combined PR by @github-actions in #81
• Bump actions/setup-python from 3 to 4 by @dependabot in #75
• Bump mkdocstrings-python from 1.0.0 to 1.2.1 by @dependabot in #76
• Bump pre-commit from 2.20.0 to 3.3.3 by @dependabot in #77
• Bump seaborn from 0.12.1 to 0.12.2 by @dependabot in #78
• Bump autopep8 from 2.0.1 to 2.0.2 by @dependabot in #79
• Dependabot updates by @AntObi in #82
• Repo updates by @AntObi in #83
• Bump pypa/gh-action-pypi-publish from 1.4.2 to 1.8.8 by @dependabot in #74
• Doc updates by @AntObi in #84

Full Changelog: v0.2.0...v0.3.0

v0.2.0

What's Changed

• Test updates by @AntObi in #64

Full Changelog: v0.1.1...v0.2.0

v0.1.1

What's Changed

• Pinned dependencies in setup.py
• Updated README.md

Automated release notes

• Combined PR by @github-actions in #55
• Bump scikit-learn from 1.2.1 to 1.3.0 by @dependabot in #51
• Bump pytest-cov from 4.0.0 to 4.1.0 by @dependabot in #50
• Bump isort from 5.11.2 to 5.12.0 by @dependabot in #52
• Bump mkdocs-material from 9.1.12 to 9.1.17 by @dependabot in #53
• Create python-publish.yml by @AntObi in #56
• Repo updates by @AntObi in #57
• Update README.md by @AntObi in #58
• Dependency updates by @AntObi in #60
• Setup.py update by @AntObi in #62

Full Changelog: v0.1...v0.1.1

Initial Release

What's Changed

Version 0.1
This version of ElementEmbeddings includes:

• Core module: Contains the Embedding class which performs the manipulation of distributed element representations
• Composition module: Enables featurisation of chemical formula using the different element representations
• Plotter module: Currently contains functions to plot similarity measures and two-dimensional projections of the element embeddings

Automated release notes:

• Data by @AntObi in #10
• Documentation by @AntObi in #11
• Usage updates by @AntObi in #13
• added scaled versions of magpie and oliynyk by @AntObi in #14
• Update usage.ipynb by @AntObi in #15
• Update README.md by @AntObi in #16
• new distances and notebook for publication plots by @AntObi in #17
• updated metrics_plot.ipynb by @AntObi in #18
• Plotting utility updates by @AntObi in #19
• Added documentation using MKDocs for the package by @AntObi in #20
• Tests by @AntObi in #21
• Create LICENSE.md by @AntObi in #22
• updated mkdocs.yml and reference.md by @AntObi in #23
• 0.1 by @AntObi in #24
• Pre commit updates by @AntObi in #30
• Combined PR by @github-actions in #31
• Bump scikit-learn from 1.1.2 to 1.2.1 by @dependabot in #25
• Bump autopep8 from 2.0.0 to 2.0.1 by @dependabot in #27
• Bump pytest from 7.2.0 to 7.2.1 by @dependabot in #28
• Math plotting updates by @AntObi in #35
• Plotting by @AntObi in #38
• updated docs for the plotting module by @AntObi in #39
• Update README.md by @AntObi in #40
• Rename by @AntObi in #41
• Update ci.yml by @AntObi in #42
• Update ci.yml by @AntObi in #43
• Update pip branch with upstream changes on main by @AntObi in #44
• Make package pip installable from PyPI by @AntObi in #45
• Combined PR by @github-actions in #48
• Bump pytest-subtests from 0.9.0 to 0.10.0 by @dependabot in #34
• Bump matplotlib from 3.6.0 to 3.7.1 by @dependabot in #36
• Bump black from 22.12.0 to 23.3.0 by @dependabot in #37
• Bump scipy from 1.9.1 to 1.10.1 by @dependabot in #46
• Core fixes and notebook updates by @AntObi in #49

New Contributors

• @AntObi made their first contribution in #10
• @github-actions made their first contribution in #31
• @dependabot made their first contribution in #25

Full Changelog: https://github.com/WMD-group/ElementEmbeddings/commits/v0.1