SMACT - v3.2.0

What's Changed

🤷‍♂️ Other Changes

• Update PyPI publish workflow and Changelog workflow by @AntObi in https://github.com/WMD-group/SMACT/pull/402
• Combined PR by @github-actions[bot] in https://github.com/WMD-group/SMACT/pull/403
• Bump wrapt from 1.17.0 to 1.17.2 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/395
• Bump paramiko from 3.5.0 to 3.5.1 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/398
• Bump dash from 2.18.2 to 3.0.2 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/399
• Bump bcrypt from 4.2.1 to 4.3.0 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/401
• Update workflows and requirements (Merge develop into master) by @AntObi in https://github.com/WMD-group/SMACT/pull/404
• Update workflows by @AntObi in https://github.com/WMD-group/SMACT/pull/405
• Bump cryptography from 44.0.0 to 44.0.1 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/397
• Bump jinja2 from 3.1.4 to 3.1.6 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/396
• Add CHANGELOG by @AntObi in https://github.com/WMD-group/SMACT/pull/406
• Sync develop branch with latest commits on master by @AntObi in https://github.com/WMD-group/SMACT/pull/407
• pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/WMD-group/SMACT/pull/408
• Combined PR by @github-actions[bot] in https://github.com/WMD-group/SMACT/pull/419
• Bump astral-sh/setup-uv from 5 to 6 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/409
• Bump pydash from 8.0.4 to 8.0.5 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/410
• Bump importlib-metadata from 8.5.0 to 8.7.0 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/411
• Bump pymatgen from 2025.3.10 to 2025.4.24 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/412
• Bump mp-api from 0.45.3 to 0.45.5 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/413
• Generating compositions using custom oxidation states lists / Memory optimization by @KingaMas in https://github.com/WMD-group/SMACT/pull/431
• Oxidation states filters added to the smact_validity function by @KingaMas in https://github.com/WMD-group/SMACT/pull/432
• Combined PR by @github-actions[bot] in https://github.com/WMD-group/SMACT/pull/437
• Bump tqdm from 4.66.4 to 4.67.1 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/423
• Bump threadpoolctl from 3.5.0 to 3.6.0 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/426
• Adding changes from develop by @KingaMas in https://github.com/WMD-group/SMACT/pull/436
• Bump setuptools from 75.6.0 to 78.1.1 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/420
• Bump requests from 2.32.2 to 2.32.4 in /requirements by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/428
• Bump tornado from 6.4.2 to 6.5.1 by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/421
• Bump urllib3 from 2.2.2 to 2.5.0 in /requirements by @dependabot[bot] in https://github.com/WMD-group/SMACT/pull/429
• Update version number by @AntObi in https://github.com/WMD-group/SMACT/pull/438

Full Changelog: https://github.com/WMD-group/SMACT/compare/v3.1.0...v3.2.0

Scientific Software - Peer-reviewed - Python
Published by AntObi 5 months ago

SMACT - v3.1.0

What's Changed

🎉 New Features

• SMACT Metallicity Handling Enhancements by @ryannduma in https://github.com/WMD-group/SMACT/pull/367
• Changes to the smact_validity function to allow for early short-circuiting resolving issue #378 by @ryannduma in https://github.com/WMD-group/SMACT/pull/379
• Merge develop into master branch by @AntObi in https://github.com/WMD-group/SMACT/pull/392 ### 🛠 Enhancements
• Updated oxidation.py and its tests by @KingaMas in https://github.com/WMD-group/SMACT/pull/366 ### 📖 Documentation
• Add a Changelog to the Documentation by @AntObi in https://github.com/WMD-group/SMACT/pull/364
• Chore/remove data in docs tutorials by @AntObi in https://github.com/WMD-group/SMACT/pull/383 ### 🧹 House-Keeping
• Drop setup.py by @AntObi in https://github.com/WMD-group/SMACT/pull/363
• Fix the MP URL to ensure tests run by @AntObi in https://github.com/WMD-group/SMACT/pull/365
• Feat/add python 3.13 support by @AntObi in https://github.com/WMD-group/SMACT/pull/384 ### 🤷‍♂️ Other Changes
• Sync Develop Branch with Master branch by @AntObi in https://github.com/WMD-group/SMACT/pull/362
• [WIP] Update continuous integration and contributing guide by @AntObi in https://github.com/WMD-group/SMACT/pull/368
• fix: correct function call for d block element count by @AntObi in https://github.com/WMD-group/SMACT/pull/371
• Updating tutorials by @KingaMas in https://github.com/WMD-group/SMACT/pull/381
• Updating tutorials by @KingaMas in https://github.com/WMD-group/SMACT/pull/382
• Remove redundant pre-commit qa in Actions by @AntObi in https://github.com/WMD-group/SMACT/pull/385
• Added 'main' to 'commonality' parameter in the 'filter' function by @KingaMas in https://github.com/WMD-group/SMACT/pull/386
• Update dependabot.yml by @AntObi in https://github.com/WMD-group/SMACT/pull/391
• Feat/more uv changes by @AntObi in https://github.com/WMD-group/SMACT/pull/393
• Update version numbers by @AntObi in https://github.com/WMD-group/SMACT/pull/394

New Contributors

• @pre-commit-ci made their first contribution in https://github.com/WMD-group/SMACT/pull/369

Full Changelog: https://github.com/WMD-group/SMACT/compare/v3.0.2...v3.1.0

Scientific Software - Peer-reviewed - Python
Published by AntObi 9 months ago

SMACT - v3.0.2

What's Changed

🧪 Tests

• Make the Materials Project tests optional by @AntObi in https://github.com/WMD-group/SMACT/pull/360 ### 🤷‍♂️ Other Changes
• Correct the python version in the docs by @KingaMas in https://github.com/WMD-group/SMACT/pull/359
• Include crystal space utils in package build by @AntObi in https://github.com/WMD-group/SMACT/pull/361

New Contributors

• @KingaMas made their first contribution in https://github.com/WMD-group/SMACT/pull/359

Full Changelog: https://github.com/WMD-group/SMACT/compare/v3.0.1...v3.0.2

Scientific Software - Peer-reviewed - Python
Published by AntObi 12 months ago

SMACT - v3.0.1

What's Changed

🎉 New Features

• Update doper.py with latest changes including a combined selectivity x similarity metric by @AntObi in https://github.com/WMD-group/SMACT/pull/351
• Fix optional extras for installation ### 🧪 Tests
• Updated MP test files for the Structure prediction module by @AntObi in https://github.com/WMD-group/SMACT/pull/350 ### 🤷‍♂️ Other Changes
• Merge master into develop branch by @AntObi in https://github.com/WMD-group/SMACT/pull/335
• Update develop branch in line with master branch by @AntObi in https://github.com/WMD-group/SMACT/pull/349
• Merge develop branch into master by @AntObi in https://github.com/WMD-group/SMACT/pull/352

Full Changelog: https://github.com/WMD-group/SMACT/compare/v3.0...v3.0.1

Scientific Software - Peer-reviewed - Python
Published by AntObi about 1 year ago

SMACT - v3.0: New default oxidation states and documentation overhaul

What's Changed

💥 Breaking Changes

• Change default oxidation states from SMACT14 to ICSD24 by @AntObi in https://github.com/WMD-group/SMACT/pull/346 ### 🎉 New Features
• [WIP] Documentation overhaul by @AntObi in https://github.com/WMD-group/SMACT/pull/309
• Oxidation States 24 by @AntObi in https://github.com/WMD-group/SMACT/pull/329
• Structure prediction fixes by @AntObi in https://github.com/WMD-group/SMACT/pull/336 ### 🛠 Enhancements
• Move towards using Ruff as a linter and formatter by @AntObi in https://github.com/WMD-group/SMACT/pull/302
• Fix documentation and tutorial notebooks ahead of new release by @AntObi in https://github.com/WMD-group/SMACT/pull/334
• Migrate CI dependency installation from pip to uv by @AntObi in https://github.com/WMD-group/SMACT/pull/338
• Change default oxidation states from SMACT14 to ICSD24 by @AntObi in https://github.com/WMD-group/SMACT/pull/346 ### 📖 Documentation
• Add Crystal Space and Oxidation Utilities to the Documentation by @AntObi in https://github.com/WMD-group/SMACT/pull/337 ### 🤷‍♂️ Other Changes
• Docs updates by @AntObi in https://github.com/WMD-group/SMACT/pull/303
• Merge the develop branch into the master branch by @AntObi in https://github.com/WMD-group/SMACT/pull/330
• Download crystal space optional dependencies in ci by @AntObi in https://github.com/WMD-group/SMACT/pull/331
• Try MPAPIKEY in Github Actions by @AntObi in https://github.com/WMD-group/SMACT/pull/332
• Fix the documentation by @AntObi in https://github.com/WMD-group/SMACT/pull/333
• Bump release v3 by @AntObi in https://github.com/WMD-group/SMACT/pull/347

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.8...v3.0

Scientific Software - Peer-reviewed - Python
Published by AntObi about 1 year ago

SMACT - v2.8

What's Changed

🤷‍♂️ Other Changes

• Bump minimum python version to 3.10 and update metadata by @AntObi in https://github.com/WMD-group/SMACT/pull/318

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.7...v2.8

Scientific Software - Peer-reviewed - Python
Published by AntObi over 1 year ago

SMACT - v2.7

What's Changed

🎉 New Features

• Utility module updates by @AntObi in https://github.com/WMD-group/SMACT/pull/307
• Merge develop into master branch by @AntObi in https://github.com/WMD-group/SMACT/pull/306 ### 🛠 Enhancements
• Nvalence_modification by @AntObi in https://github.com/WMD-group/SMACT/pull/290
• Develop branch updates in preparation for new release by @AntObi in https://github.com/WMD-group/SMACT/pull/308 ### 🤷‍♂️ Other Changes
• Magpie data updates by @AntObi in https://github.com/WMD-group/SMACT/pull/289
• Restrict pymatgen version due to windows by @AntObi in https://github.com/WMD-group/SMACT/pull/301
• Dependabot updates by @AntObi in https://github.com/WMD-group/SMACT/pull/298
• VEC function integration into smact.properties with a test file to serve as an example for its use. by @ryannduma in https://github.com/WMD-group/SMACT/pull/305

New Contributors

• @ryannduma made their first contribution in https://github.com/WMD-group/SMACT/pull/305

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.6...v2.7

Scientific Software - Peer-reviewed - Python
Published by AntObi over 1 year ago

SMACT - v2.6

What's Changed

🎉 New Features

• smact_validity function now available to check if a composition would pass the SMACT chemical filters by @AntObi in https://github.com/WMD-group/SMACT/pull/252
• [WIP] Add option to use pre-supplied embeddings within SMACT for the dopant_prediction module by @AntObi in https://github.com/WMD-group/SMACT/pull/260

🐛 Bug Fixes

• Fix tests by @AntObi in https://github.com/WMD-group/SMACT/pull/233
• If eneg None comparison can fail if other criteria are met by @CompRhys in https://github.com/WMD-group/SMACT/pull/246
• Pin numpy<2 by @AntObi in https://github.com/WMD-group/SMACT/pull/273

📖 Documentation

• fix: docstring consistency in screening.py by @dandavies99 in https://github.com/WMD-group/SMACT/pull/207

🛠 Enhancements

• modify test_doper - softmax add up to 1 by @JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/197
• Chloe lee doper by @JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/229
• Use species from CationMutator instead of default SMACT elements by @AntObi in https://github.com/WMD-group/SMACT/pull/235
• Add in a threshold to eliminate species pairs not present in the lambda table by @AntObi in https://github.com/WMD-group/SMACT/pull/249
• Use filepath in github to ensure notebook runs in colab runs by @AntObi in https://github.com/WMD-group/SMACT/pull/253
• Include SkipSpecies cosine similarities in package files by @AntObi in https://github.com/WMD-group/SMACT/pull/261
• Add oxidation states option to SMACT validity function by @AntObi in https://github.com/WMD-group/SMACT/pull/282
• Add cmap option to doper plots by @AntObi in https://github.com/WMD-group/SMACT/pull/285

💥 Breaking Changes

• Dropping Python 3.8 support by @AntObi in https://github.com/WMD-group/SMACT/pull/234

🤷‍♂️ Other Changes

• Revert "Include SkipSpecies cosine similarities in package files" by @AntObi in https://github.com/WMD-group/SMACT/pull/262
• Install SMACT from develop branch in notebook example on colab by @AntObi in https://github.com/WMD-group/SMACT/pull/263

New Contributors

• @CompRhys made their first contribution in https://github.com/WMD-group/SMACT/pull/246

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.5.5...v2.6

Scientific Software - Peer-reviewed - Python
Published by AntObi over 1 year ago

SMACT - v2.5.5

What's Changed

🛠 Enhancements

• Preparing new release 2.5.5 by @AntObi in https://github.com/WMD-group/SMACT/pull/192 ### 🤷‍♂️ Other Changes
• Update ci.yml by @AntObi in https://github.com/WMD-group/SMACT/pull/187
• Added crystal_space example by @hspark1212 in https://github.com/WMD-group/SMACT/pull/189
• Compute compound probabilities for pymatgen Structures using the oxidation_states module by @AntObi in https://github.com/WMD-group/SMACT/pull/191

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.5.4...v2.5.5

Scientific Software - Peer-reviewed - Python
Published by AntObi about 2 years ago

SMACT - v2.5.4

What's Changed

🛠 Enhancements

• Enable custom oxidation states to be used in the smact_filter function by @AntObi in https://github.com/WMD-group/SMACT/pull/165 ### 🤷‍♂️ Other Changes
• Fixed Readthedocs deprecating the "use system packages" feature by @AntObi in https://github.com/WMD-group/SMACT/pull/156
• Python3.11 compatibility by @AntObi in https://github.com/WMD-group/SMACT/pull/157
• Update README.md by @AntObi in https://github.com/WMD-group/SMACT/pull/166
• Update ci.yml by @AntObi in https://github.com/WMD-group/SMACT/pull/178
• compare ternary/quaternary charge state fixed by @JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/177
• a tiny error in eletronegativity of Zr in element_data.txt by @hspark1212 in https://github.com/WMD-group/SMACT/pull/181
• Preparing v2.5.4 by @AntObi in https://github.com/WMD-group/SMACT/pull/184

New Contributors

• @hspark1212 made their first contribution in https://github.com/WMD-group/SMACT/pull/181

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.5.3...v2.5.4

Scientific Software - Peer-reviewed - Python
Published by AntObi about 2 years ago

SMACT - v2.5.3

What's Changed

• doper.py remove duplicates by @JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/136
• Bump pymatgen from 2023.6.28 to 2023.7.20 by @dependabot in https://github.com/WMD-group/SMACT/pull/149
• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/152
• Bump pytest from 7.3.1 to 7.4.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/148
• Bump pandas from 2.0.2 to 2.0.3 by @dependabot in https://github.com/WMD-group/SMACT/pull/150
• Chloe Lee Modify doper_example and doper.py files to a newer version by @JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/153
• Structure updates by @AntObi in https://github.com/WMD-group/SMACT/pull/154

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.5.2...v2.5.3

Scientific Software - Peer-reviewed - Python
Published by AntObi over 2 years ago

SMACT - v2.5.2

What's Changed

Main change

• Fixed bug with smact_filter not working with multiprocessing

Automated release notes

• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/128
• Bump pytest from 7.2.2 to 7.3.1 by @dependabot in https://github.com/WMD-group/SMACT/pull/123
• Bump numpy from 1.24.1 to 1.24.3 by @dependabot in https://github.com/WMD-group/SMACT/pull/124
• Bump pre-commit from 3.2.1 to 3.2.2 by @dependabot in https://github.com/WMD-group/SMACT/pull/125
• Bump pyupgrade from 3.3.1 to 3.3.2 by @dependabot in https://github.com/WMD-group/SMACT/pull/127
• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/134
• Bump pytest-subtests from 0.10.0 to 0.11.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/131
• Bump pre-commit from 3.2.2 to 3.3.2 by @dependabot in https://github.com/WMD-group/SMACT/pull/132
• Bump nbqa from 1.6.3 to 1.7.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/133
• Bump pyupgrade from 3.3.2 to 3.4.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/130
• Pandas patch by @AntObi in https://github.com/WMD-group/SMACT/pull/135
• Bump pandas from 1.5.3 to 2.0.2 by @dependabot in https://github.com/WMD-group/SMACT/pull/129
• Added pytest-cov to dev requirements by @AntObi in https://github.com/WMD-group/SMACT/pull/143
• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/145
• Bump pymatgen from 2023.5.31 to 2023.6.28 by @dependabot in https://github.com/WMD-group/SMACT/pull/140
• Bump pyupgrade from 3.4.0 to 3.8.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/144
• Bump pre-commit from 3.3.2 to 3.3.3 by @dependabot in https://github.com/WMD-group/SMACT/pull/139
• Smact filter patch by @AntObi in https://github.com/WMD-group/SMACT/pull/146
• Update screening.py docstrings by @AntObi in https://github.com/WMD-group/SMACT/pull/147

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.5.1...v2.5.2

Scientific Software - Peer-reviewed - Python
Published by AntObi over 2 years ago

SMACT - v2.5.1

What's Changed

Main update

• Smact filter by @AntObi in https://github.com/WMD-group/SMACT/pull/122 The smact_filter function now takes a stoichs argument which allows users to supply a list of stoichiometric ratios to be considered for generating charge-neutral compositions.

All updates

• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/96
• Bump numpy from 1.24.0 to 1.24.1 by @dependabot in https://github.com/WMD-group/SMACT/pull/92
• Bump pandas from 1.5.0 to 1.5.2 by @dependabot in https://github.com/WMD-group/SMACT/pull/93
• Bump pre-commit from 2.20.0 to 2.21.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/94
• Bump nbqa from 1.5.3 to 1.6.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/95
• Bump scipy from 1.9.1 to 1.9.3 by @dependabot in https://github.com/WMD-group/SMACT/pull/91
• Code coverage by @AntObi in https://github.com/WMD-group/SMACT/pull/97
• future v 0.18.2 -> 0.18.3 by @dandavies99 in https://github.com/WMD-group/SMACT/pull/98
• update pre-commit-config.yaml by @AntObi in https://github.com/WMD-group/SMACT/pull/105
• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/106
• Bump nbqa from 1.6.0 to 1.6.1 by @dependabot in https://github.com/WMD-group/SMACT/pull/103
• Bump scipy from 1.9.3 to 1.10.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/99
• Bump pre-commit from 2.21.0 to 3.0.2 by @dependabot in https://github.com/WMD-group/SMACT/pull/102
• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/107
• Bump pytest from 7.2.0 to 7.2.1 by @dependabot in https://github.com/WMD-group/SMACT/pull/100
• Bump black from 22.12.0 to 23.1.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/101
• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/113
• Bump scipy from 1.10.0 to 1.10.1 by @dependabot in https://github.com/WMD-group/SMACT/pull/108
• Bump pytest-subtests from 0.9.0 to 0.10.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/109
• Bump pre-commit from 3.0.2 to 3.1.1 by @dependabot in https://github.com/WMD-group/SMACT/pull/110
• Bump nbqa from 1.6.1 to 1.6.3 by @dependabot in https://github.com/WMD-group/SMACT/pull/111
• Bump isort from 5.11.4 to 5.12.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/112
• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/119
• Bump black from 23.1.0 to 23.3.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/115
• Bump pandas from 1.5.2 to 1.5.3 by @dependabot in https://github.com/WMD-group/SMACT/pull/117
• Bump pytest from 7.2.1 to 7.2.2 by @dependabot in https://github.com/WMD-group/SMACT/pull/118
• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/120
• Bump pre-commit from 3.1.1 to 3.2.1 by @dependabot in https://github.com/WMD-group/SMACT/pull/114
• Bump pymatgen from 2022.11.7 to 2023.3.23 by @dependabot in https://github.com/WMD-group/SMACT/pull/116
• Smact filter by @AntObi in https://github.com/WMD-group/SMACT/pull/122

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.5.0...v2.5.1

Scientific Software - Peer-reviewed - Python
Published by AntObi over 2 years ago

SMACT - v2.5.0

What's Changed

• /Users/jiwoolee by @JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/79
• CI updates by @AntObi in https://github.com/WMD-group/SMACT/pull/80
• Combined PR by @github-actions in https://github.com/WMD-group/SMACT/pull/86
• Bump pathos from 0.2.9 to 0.3.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/81
• Bump spglib from 1.16.5 to 2.0.2 by @dependabot in https://github.com/WMD-group/SMACT/pull/82
• Bump isort from 5.11.2 to 5.11.4 by @dependabot in https://github.com/WMD-group/SMACT/pull/83
• Bump numpy from 1.23.3 to 1.24.0 by @dependabot in https://github.com/WMD-group/SMACT/pull/84
• Bump pymatgen from 2022.9.21 to 2022.11.7 by @dependabot in https://github.com/WMD-group/SMACT/pull/85
• Mp api updates by @AntObi in https://github.com/WMD-group/SMACT/pull/87
• Usage and doc updates by @AntObi in https://github.com/WMD-group/SMACT/pull/88
• updated README.md and setup.py by @AntObi in https://github.com/WMD-group/SMACT/pull/89
• Update setup.py by @AntObi in https://github.com/WMD-group/SMACT/pull/90

New Contributors

• @github-actions made their first contribution in https://github.com/WMD-group/SMACT/pull/86
• @dependabot made their first contribution in https://github.com/WMD-group/SMACT/pull/81

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.4.2...v2.5.0

Scientific Software - Peer-reviewed - Python
Published by AntObi about 3 years ago

SMACT - v2.4.2

What's Changed

• Oxidation states docs by @AntObi in https://github.com/WMD-group/SMACT/pull/70
• Examples have been updated to run using python3 by @AntObi in https://github.com/WMD-group/SMACT/pull/69
• Oxidation states model example updates by @AntObi in https://github.com/WMD-group/SMACT/pull/68
• Dopant prediction docs by @AntObi in https://github.com/WMD-group/SMACT/pull/71
• Add pre-commit hooks and formatting to CI by @dandavies99 in https://github.com/WMD-group/SMACT/pull/72
• Ran pre-commit on all files by @AntObi in https://github.com/WMD-group/SMACT/pull/73
• Updated pre-commit hooks (now includes jupyter) by @AntObi in https://github.com/WMD-group/SMACT/pull/77

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.4.1...v2.4.2

Scientific Software - Peer-reviewed - Python
Published by AntObi about 3 years ago

SMACT - v2.4.1

What's Changed

• Oxidation states from Wikipedia by @AntObi in https://github.com/WMD-group/SMACT/pull/63

• Added another set of oxidation states (oxidation_states_wiki) to the data directory from (https://en.wikipedia.org/wiki/Template:Listofoxidationstatesoftheelements)

• Updated SMACT to load in these new oxidation states in the Element class and through the smact_filter function.

• A warning is displayed if smact_filter is used with the wiki oxidation states

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.4.0...v2.4.1

Scientific Software - Peer-reviewed - Python
Published by AntObi over 3 years ago

SMACT - Dopant prediction module and test suite updates

What's Changed

• Dopant prediction by @JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/59
• fix tests and move to GitHub Actions by @dandavies99 in https://github.com/WMD-group/SMACT/pull/60
• update setup.py and README by @AntObi in https://github.com/WMD-group/SMACT/pull/62

New Contributors

• @JiwooChloeLee made their first contribution in https://github.com/WMD-group/SMACT/pull/59

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.3.3.1...v2.4.0

Scientific Software - Peer-reviewed - Python
Published by AntObi over 3 years ago

SMACT - Average radii added to the Species class

What's Changed

• update setup.py by @AntObi in https://github.com/WMD-group/SMACT/pull/54

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.3.3...v2.3.3.1

Scientific Software - Peer-reviewed - Python
Published by AntObi over 3 years ago

SMACT - v2.3.3

What's Changed

• Update screening.py by @AntObi in https://github.com/WMD-group/SMACT/pull/52
• added average radii to the Species class by @AntObi in https://github.com/WMD-group/SMACT/pull/53
• Species.average_shannon_radius and Species.average_ionic_radius are the new properties available to the Species class

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.3.2...v2.3.3

Scientific Software - Peer-reviewed - Python
Published by AntObi over 3 years ago

SMACT - Switchable oxidation states in screening.smact_filter

What's Changed

• V2.3.1 by @AntObi in https://github.com/WMD-group/SMACT/pull/45
• update setup.py by @AntObi in https://github.com/WMD-group/SMACT/pull/46
• Switchable oxidation states by @AntObi in https://github.com/WMD-group/SMACT/pull/51

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.3.1...v2.3.2

Scientific Software - Peer-reviewed - Python
Published by AntObi over 3 years ago

SMACT - Bugfix in data_loader.py

• Fixed a bug in data_loader.py so now ICSD oxidation states are available from the Element class.
• Updated README in examples folder to include description about structure prediction examples

Scientific Software - Peer-reviewed - Python
Published by AntObi about 4 years ago

SMACT - Structure prediction updates and pymatgen compatibility

What's Changed

• Updated oxidation states module and structure prediction module to be compatible with pymatgen v2022.0 and higher
• Binary and ternary ionic substitution functions added to structure prediction module
• Extended radii dataset added
• Updated requirements
• Example notebooks for structure prediction module included

Full Changelog: https://github.com/WMD-group/SMACT/compare/v2.0.2...v2.3

Scientific Software - Peer-reviewed - Python
Published by AntObi over 4 years ago

SMACT - Structure prediction module and license change

We have moved to the widely used and unrestrictive MIT license.

This release also includes the new structure prediction module. This is a minimalist and lightweight framework for predicting new compounds based on species similarity. The implementation is inspired by this work and we are looking to include other species similarity metrics in the future.

Scientific Software - Peer-reviewed - Python
Published by dandavies99 about 6 years ago

SMACT - Improvements to code following JOSS review process

This release follows peer review of the package in the Journal of Open Source Software (see the full open review process here).

Most important changes include:

• Updating the README to make it more user-friendly, especially for those new to the field.
• Consolidating and improving the examples.
• Updating the docs and fixing typos.
• Renaming the smact_test function to smact_filter.

Scientific Software - Peer-reviewed - Python
Published by dandavies99 over 6 years ago

SMACT - Bug fix in oxidation states module

A bug in the oxidation states module has been fixed for this release. The pair_probability and compound_probability functions now work as expected.

Scientific Software - Peer-reviewed - Python
Published by dandavies99 almost 7 years ago

SMACT - SMACT V2

For this release we have cut out some redundant functions, improved the docs and examples, streamlined the installation process and improved test coverage.

Installing with pip will now install all requirements, including ASE and Pymatgen. These packages are only required for some modules so alternative installation instructions are provided.

Key additions to the code in this release: - The oxidationstates module, which can be used to assess the likelihood of metals adopting certain oxidation states in the presence of given anions (See related paper). - `smacttest, which applies the standard tests of charge neutrality and electronegativity order in one handy function. - A functionmlrepgenerator`, to generate a vector representing a composition, useful for machine learning.

Scientific Software - Peer-reviewed - Python
Published by dandavies99 almost 7 years ago

SMACT - Python 3 Compatibility

This version is compatible with both Python 2 (2.7 and later) and Python 3.

Scientific Software - Peer-reviewed - Python
Published by dandavies99 almost 9 years ago

SMACT - DOI Generation

Integration with Zenodo

Scientific Software - Peer-reviewed - Python
Published by dandavies99 over 9 years ago

SMACT - First version of SMACT

• Screening for element combinations with desired electronic or structure properties using a range of element data has been implemented.
• Example scripts demonstrate counting element combinations as well as more specific screening procedures.

Scientific Software - Peer-reviewed - Python
Published by dandavies99 over 9 years ago