Releases: WMD-group/SMACT
Releases · WMD-group/SMACT
v3.2.0
What's Changed
🤷♂️ Other Changes
- Update PyPI publish workflow and Changelog workflow by @AntObi in #402
- Combined PR by @github-actions[bot] in #403
- Bump wrapt from 1.17.0 to 1.17.2 by @dependabot[bot] in #395
- Bump paramiko from 3.5.0 to 3.5.1 by @dependabot[bot] in #398
- Bump dash from 2.18.2 to 3.0.2 by @dependabot[bot] in #399
- Bump bcrypt from 4.2.1 to 4.3.0 by @dependabot[bot] in #401
- Update workflows and requirements (Merge develop into master) by @AntObi in #404
- Update workflows by @AntObi in #405
- Bump cryptography from 44.0.0 to 44.0.1 by @dependabot[bot] in #397
- Bump jinja2 from 3.1.4 to 3.1.6 by @dependabot[bot] in #396
- Add CHANGELOG by @AntObi in #406
- Sync develop branch with latest commits on master by @AntObi in #407
- pre-commit autoupdate by @pre-commit-ci[bot] in #408
- Combined PR by @github-actions[bot] in #419
- Bump astral-sh/setup-uv from 5 to 6 by @dependabot[bot] in #409
- Bump pydash from 8.0.4 to 8.0.5 by @dependabot[bot] in #410
- Bump importlib-metadata from 8.5.0 to 8.7.0 by @dependabot[bot] in #411
- Bump pymatgen from 2025.3.10 to 2025.4.24 by @dependabot[bot] in #412
- Bump mp-api from 0.45.3 to 0.45.5 by @dependabot[bot] in #413
- Generating compositions using custom oxidation states lists / Memory optimization by @KingaMas in #431
- Oxidation states filters added to the smact_validity function by @KingaMas in #432
- Combined PR by @github-actions[bot] in #437
- Bump tqdm from 4.66.4 to 4.67.1 by @dependabot[bot] in #423
- Bump threadpoolctl from 3.5.0 to 3.6.0 by @dependabot[bot] in #426
- Adding changes from develop by @KingaMas in #436
- Bump setuptools from 75.6.0 to 78.1.1 by @dependabot[bot] in #420
- Bump requests from 2.32.2 to 2.32.4 in /requirements by @dependabot[bot] in #428
- Bump tornado from 6.4.2 to 6.5.1 by @dependabot[bot] in #421
- Bump urllib3 from 2.2.2 to 2.5.0 in /requirements by @dependabot[bot] in #429
- Update version number by @AntObi in #438
Full Changelog: v3.1.0...v3.2.0
Contributors
dependabot, AntObi, and 2 other contributors
Assets 2
v3.1.0
What's Changed
🎉 New Features
- SMACT Metallicity Handling Enhancements by @ryannduma in #367
- Changes to the smact_validity function to allow for early short-circuiting resolving issue #378 by @ryannduma in #379
- Merge develop into master branch by @AntObi in #392
🛠 Enhancements
📖 Documentation
- Add a Changelog to the Documentation by @AntObi in #364
- Chore/remove data in docs tutorials by @AntObi in #383
🧹 House-Keeping
- Drop setup.py by @AntObi in #363
- Fix the MP URL to ensure tests run by @AntObi in #365
- Feat/add python 3.13 support by @AntObi in #384
🤷♂️ Other Changes
- Sync Develop Branch with Master branch by @AntObi in #362
- [WIP] Update continuous integration and contributing guide by @AntObi in #368
- fix: correct function call for d block element count by @AntObi in #371
- Updating tutorials by @KingaMas in #381
- Updating tutorials by @KingaMas in #382
- Remove redundant pre-commit qa in Actions by @AntObi in #385
- Added 'main' to 'commonality' parameter in the 'filter' function by @KingaMas in #386
- Update dependabot.yml by @AntObi in #391
- Feat/more uv changes by @AntObi in #393
- Update version numbers by @AntObi in #394
New Contributors
- @pre-commit-ci made their first contribution in #369
Full Changelog: v3.0.2...v3.1.0
Contributors
AntObi, ryannduma, and 2 other contributors
Assets 2
v3.0.2
What's Changed
🧪 Tests
🤷♂️ Other Changes
- Correct the python version in the docs by @KingaMas in #359
- Include crystal space utils in package build by @AntObi in #361
New Contributors
Full Changelog: v3.0.1...v3.0.2
Contributors
AntObi and KingaMas
Assets 2
v3.0.1
What's Changed
🎉 New Features
- Update doper.py with latest changes including a combined selectivity x similarity metric by @AntObi in #351
- Fix
optionalextras for installation
🧪 Tests
🤷♂️ Other Changes
- Merge master into develop branch by @AntObi in #335
- Update develop branch in line with master branch by @AntObi in #349
- Merge develop branch into master by @AntObi in #352
Full Changelog: v3.0...v3.0.1
Contributors
AntObi
Assets 2
v3.0: New default oxidation states and documentation overhaul
What's Changed
💥 Breaking Changes
🎉 New Features
- [WIP] Documentation overhaul by @AntObi in #309
- Oxidation States 24 by @AntObi in #329
- Structure prediction fixes by @AntObi in #336
🛠 Enhancements
- Move towards using Ruff as a linter and formatter by @AntObi in #302
- Fix documentation and tutorial notebooks ahead of new release by @AntObi in #334
- Migrate CI dependency installation from pip to uv by @AntObi in #338
- Change default oxidation states from SMACT14 to ICSD24 by @AntObi in #346
📖 Documentation
🤷♂️ Other Changes
- Docs updates by @AntObi in #303
- Merge the develop branch into the master branch by @AntObi in #330
- Download crystal space optional dependencies in ci by @AntObi in #331
- Try MP_API_KEY in Github Actions by @AntObi in #332
- Fix the documentation by @AntObi in #333
- Bump release v3 by @AntObi in #347
Full Changelog: v2.8...v3.0
Contributors
AntObi
Assets 2
v2.8
Contributors
AntObi
Assets 2
v2.7
What's Changed
🎉 New Features
🛠 Enhancements
- Nvalence_modification by @AntObi in #290
- Develop branch updates in preparation for new release by @AntObi in #308
🤷♂️ Other Changes
- Magpie data updates by @AntObi in #289
- Restrict pymatgen version due to windows by @AntObi in #301
- Dependabot updates by @AntObi in #298
- VEC function integration into smact.properties with a test file to serve as an example for its use. by @ryannduma in #305
New Contributors
- @ryannduma made their first contribution in #305
Full Changelog: v2.6...v2.7
Contributors
AntObi and ryannduma
Assets 2
v2.6
What's Changed
🎉 New Features
smact_validityfunction now available to check if a composition would pass the SMACT chemical filters by @AntObi in #252- [WIP] Add option to use pre-supplied embeddings within SMACT for the dopant_prediction module by @AntObi in #260
🐛 Bug Fixes
- Fix tests by @AntObi in #233
- If eneg None comparison can fail if other criteria are met by @CompRhys in #246
- Pin numpy<2 by @AntObi in #273
📖 Documentation
- fix: docstring consistency in screening.py by @dandavies99 in #207
🛠 Enhancements
- modify test_doper - softmax add up to 1 by @JiwooChloeLee in #197
- Chloe lee doper by @JiwooChloeLee in #229
- Use species from CationMutator instead of default SMACT elements by @AntObi in #235
- Add in a threshold to eliminate species pairs not present in the lambda table by @AntObi in #249
- Use filepath in github to ensure notebook runs in colab runs by @AntObi in #253
- Include SkipSpecies cosine similarities in package files by @AntObi in #261
- Add oxidation states option to SMACT validity function by @AntObi in #282
- Add
cmapoption to doper plots by @AntObi in #285
💥 Breaking Changes
🤷♂️ Other Changes
- Revert "Include SkipSpecies cosine similarities in package files" by @AntObi in #262
- Install SMACT from develop branch in notebook example on colab by @AntObi in #263
New Contributors
Full Changelog: v2.5.5...v2.6
Contributors
dandavies99, CompRhys, and 2 other contributors
Assets 2
v2.5.5
What's Changed
🛠 Enhancements
🤷♂️ Other Changes
- Update ci.yml by @AntObi in #187
- Added crystal_space example by @hspark1212 in #189
- Compute compound probabilities for pymatgen Structures using the
oxidation_statesmodule by @AntObi in #191
Full Changelog: v2.5.4...v2.5.5
Contributors
AntObi and hspark1212
Assets 2
v2.5.4
What's Changed
🛠 Enhancements
🤷♂️ Other Changes
- Fixed Readthedocs deprecating the "use system packages" feature by @AntObi in #156
- Python3.11 compatibility by @AntObi in #157
- Update README.md by @AntObi in #166
- Update ci.yml by @AntObi in #178
- compare ternary/quaternary charge state fixed by @JiwooChloeLee in #177
- a tiny error in eletronegativity of Zr in element_data.txt by @hspark1212 in #181
- Preparing v2.5.4 by @AntObi in #184
New Contributors
- @hspark1212 made their first contribution in #181
Full Changelog: v2.5.3...v2.5.4
Contributors
AntObi, JiwooChloeLee, and hspark1212