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CHANGELOG.md

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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog and this project adheres to Semantic Versioning.

Unreleased

Compare with latest

Added

  • Add arg for formula in featuriser function (13dc313 by Anthony Onwuli).

Removed

  • Removed warning (271f61e by Anthony Onwuli).

v0.3.0 - 2023-08-07

Compare with v0.2.0

Added

  • Add full dataframe to README (fb0cf03 by Anthony Onwuli).
  • Add mike to dev requirements (c6cdeae by Anthony Onwuli).
  • Add changes to CHANGELOG.md (fb2e072 by Anthony Onwuli).
  • Add images to resources folder (99cd979 by Anthony Onwuli).
  • Add oliynyk csv load_data method (7fa064a by Anthony Onwuli).
  • Add data sources to representation README (0a27e35 by Anthony Onwuli).
  • Add csv file for oliynyk representation (9f4de0d by Anthony Onwuli).
  • Add method for standardising embeddings (c3b3b65 by Anthony Onwuli).
  • Add class attribute for checking standardisation (c3647e6 by Anthony Onwuli).
  • Added example of featurising a formula dataframe (96dd41a by Anthony Onwuli).
  • Add feature labels to composition featuriser (d8e2b64 by Anthony Onwuli).
  • Added feature labels to Embedding class (5e58483 by Anthony Onwuli).
  • Added tests for kwargs in dimension plotter (3eba22b by Anthony Onwuli).
  • Add params argument to dimension plotter (a041175 by Anthony Onwuli).
  • Add test for one-hot atomic number Embedding (27da6c3 by Anthony Onwuli).
  • Add test for modified pettifor scale Embedding (4870b25 by Anthony Onwuli).
  • Added linear atomic number representation (4f26c51 by Anthony Onwuli).
  • Add one-hot rep for modified petti scale (68154da by Anthony Onwuli).
  • Added a link in the README.md (bea710d by Anthony Onwuli).
  • Added examples folder link to README (2ccbc64 by Anthony Onwuli).
  • Added distance example (1d5b489 by Anthony Onwuli).
  • Added test for composition distance function (116d587 by Anthony Onwuli).
  • Added distance function to composition class (b827bc0 by Anthony Onwuli).

Fixed

  • Fix package name in contributing.md (075e657 by Anthony Onwuli).
  • Fixed bug with is_standarised attribute (ebaf773 by Anthony Onwuli).
  • Fixed composition featuriser test (3b729c9 by Anthony Onwuli).
  • Fixed dim for linear/scalar representations (f6cc681 by Anthony Onwuli).

Changed

  • Changed load_data method (c558480 by Anthony Onwuli).
  • changed default arg to a str from a list (b5f7cd7 by Anthony Onwuli).

Removed

  • Remove deprecated functions (df014b4 by Anthony Onwuli).

v0.2.0 - 2023-07-07

Compare with v0.1.1

Added

  • Added dev & doc reqs and updated version no. (e9278c5 by Anthony Onwuli).
  • Added test for dimension plotter in 3D (ef37daf by Anthony Onwuli).
  • Added test for plotting euclidean heatmap (e9cc5ed by Anthony Onwuli).
  • Added deprecation warning to old plotting function (542e2f2 by Anthony Onwuli).
  • Added functions to test PCA and UMAP for Embedding (b7ccc8f by Anthony Onwuli).
  • Added test function for tSNE for Embedding class (aaa1472 by Anthony Onwuli).
  • Added more tests for compute metrics function (c4055bc by Anthony Onwuli).
  • Added test for computing spearman's rank (5f715aa by Anthony Onwuli).
  • Added more dataframe test functions (edeeb87 by Anthony Onwuli).
  • Added test for removing multiple elements (b69d806 by Anthony Onwuli).
  • Added test function for removing elements (664cbbf by Anthony Onwuli).
  • Added setUpClass to test_core.py (7cb8ab6 by Anthony Onwuli).
  • Added tests for as_dataframe method (7256c23 by Anthony Onwuli).
  • Added more tests to the Embedding loading function (7f9f87b by Anthony Onwuli).
  • Added test functions for loading csv and json (87ba958 by Anthony Onwuli).
  • Added test embedding json file (188aea4 by Anthony Onwuli).
  • Added test embedding csv file (173bcee by Anthony Onwuli).

Fixed

  • Fixed spelling error for extras_require setup.py (8e28e9a by Anthony Onwuli).

Removed

  • Removed outdated installation instructions (c69817f by Anthony Onwuli).
  • Removed an else block from load_data (5532de6 by Anthony Onwuli).

v0.1.1 - 2023-07-05

Compare with v0.1

Added

  • added pytest-subtests to dev reqs (03f3108 by Anthony Onwuli).
  • added doc and pypi badges to README (8ea476c by Anthony Onwuli).
  • Added citation file (8d0baa1 by Anthony Onwuli).

Removed

  • removed pandas, pytest and pytest-subtests in reqs (cd1bf77 by Anthony Onwuli).

v0.1 - 2023-06-30

Compare with first commit

Added

  • added documentation (a9264f4 by Anthony Onwuli).
  • Added scaled magpie embedding (eb33ab4 by Anthony Onwuli).
  • Added tests for the plotting module (6e1098d by Anthony Onwuli).
  • added pytest-cov to dev reqs (6db996f by Anthony Onwuli).
  • added adjustText to requirements (6ebd9ad by Anthony Onwuli).
  • added scaling to dimension reduction calcs (3f177d8 by Anthony Onwuli).
  • added function for plotting reduced Dims (4085b94 by Anthony).
  • added DR functions (f755dc8 by Anthony).
  • Added similarity plots in notebook (0118932 by Anthony Onwuli).
  • Added new random embedding for all 118 elements (c6e9d8b by Anthony).
  • added axis sorting argument to plotter function (d1a11b0 by Anthony).
  • added sorting options to distance methods (1947bb5 by Anthony).
  • added deprecation warnings (fcc53a2 by Anthony).
  • added files for periodic table information (ea2e40a by Anthony).
  • Added composition featuriser to the example (a16b780 by Anthony).
  • Added a multi plotter function (e26f31c by Anthony).
  • added tests for utils module (eefa232 by Anthony).
  • added cosine measures to core.py (e75af55 by Anthony).
  • added hook to remove nb outputs in pre-commit (6d9c32d by Anthony).
  • Added docstrings to utils/io.py (962f79a by Anthony).
  • Added docstrings to test_core.py (eddc26e by Anthony).
  • Added flake8 (eebbc8a by Anthony).
  • added progress bars to composition_featuriser (bf9c608 by Anthony).
  • added composition featurizer (e116efa by Anthony).
  • added codecov badge to the main README (2eb93a9 by Anthony).
  • added stats functions to composition.py (e11bec3 by Anthony).
  • add dependabot bot to repo (3139fba by Anthony).
  • added .svg files to gitignore (1129e71 by Anthony).
  • added jupyter qa to pre-commit (17796f5 by Anthony).
  • added new IO options to Embedding class (af219f0 by Anthony).
  • added a Refactoring document (e885382 by Anthony).
  • Added qa to Github actions (42f478c by Anthony).
  • added test modules (1864e1d by Anthony).
  • added scaled versions of magpie and oliynyk (9418c7c by Anthony).
  • added a README in the data folder (5568057 by Anthony).
  • added new element representations (bb7c19e by Anthony).
  • added matscholar embeddings in data dir (e49c8a4 by Anthony).
  • added README.md to the repo (262c7e9 by Anthony).

Fixed

  • Fix error with using spearman (7afb186 by Anthony Onwuli).
  • fixed dimension plotter and added adjusttext (ccca970 by Anthony Onwuli).
  • Fixed code block in file (ef524e7 by Anthony).
  • Fixed formatting on setup.py (8be3961 by Anthony).
  • fixed typing errors (5b005f6 by Anthony).
  • fixed indentation error in Atomic_Embeddings class (b7e39ab by Anthony).

Removed

  • remove unused method (46d20af by Anthony Onwuli).
  • removed heatmap image (868fe92 by Anthony).
  • removed backup pyproject and setup files (33f2cce by Anthony).
  • removed numba from requirements.txt (1eb833e by Anthony).
  • removed the old AtomicEmbeddings.py file (9b1b2e8 by Anthony).
  • removed itertools from reqssetup.py (c9c21ca by Anthony).