Releases: WMD-group/SMACT
Releases · WMD-group/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 #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
v2.8
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
Assets 2
v2.5.3
What's Changed
- doper.py remove duplicates by @JiwooChloeLee in #136
- Bump pymatgen from 2023.6.28 to 2023.7.20 by @dependabot in #149
- Combined PR by @github-actions in #152
- Bump pytest from 7.3.1 to 7.4.0 by @dependabot in #148
- Bump pandas from 2.0.2 to 2.0.3 by @dependabot in #150
- Chloe Lee Modify doper_example and doper.py files to a newer version by @JiwooChloeLee in #153
- Structure updates by @AntObi in #154
Full Changelog: v2.5.2...v2.5.3
Contributors
dependabot, AntObi, and JiwooChloeLee
Assets 2
v2.5.2
What's Changed
Main change
- Fixed bug with
smact_filternot working with multiprocessing
Automated release notes
- Combined PR by @github-actions in #128
- Bump pytest from 7.2.2 to 7.3.1 by @dependabot in #123
- Bump numpy from 1.24.1 to 1.24.3 by @dependabot in #124
- Bump pre-commit from 3.2.1 to 3.2.2 by @dependabot in #125
- Bump pyupgrade from 3.3.1 to 3.3.2 by @dependabot in #127
- Combined PR by @github-actions in #134
- Bump pytest-subtests from 0.10.0 to 0.11.0 by @dependabot in #131
- Bump pre-commit from 3.2.2 to 3.3.2 by @dependabot in #132
- Bump nbqa from 1.6.3 to 1.7.0 by @dependabot in #133
- Bump pyupgrade from 3.3.2 to 3.4.0 by @dependabot in #130
- Pandas patch by @AntObi in #135
- Bump pandas from 1.5.3 to 2.0.2 by @dependabot in #129
- Added pytest-cov to dev requirements by @AntObi in #143
- Combined PR by @github-actions in #145
- Bump pymatgen from 2023.5.31 to 2023.6.28 by @dependabot in #140
- Bump pyupgrade from 3.4.0 to 3.8.0 by @dependabot in #144
- Bump pre-commit from 3.3.2 to 3.3.3 by @dependabot in #139
- Smact filter patch by @AntObi in #146
- Update screening.py docstrings by @AntObi in #147
Full Changelog: v2.5.1...v2.5.2
Contributors
dependabot and AntObi
Assets 2
v2.5.1
What's Changed
Main update
- Smact filter by @AntObi in #122
Thesmact_filterfunction now takes astoichsargument 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 #96
- Bump numpy from 1.24.0 to 1.24.1 by @dependabot in #92
- Bump pandas from 1.5.0 to 1.5.2 by @dependabot in #93
- Bump pre-commit from 2.20.0 to 2.21.0 by @dependabot in #94
- Bump nbqa from 1.5.3 to 1.6.0 by @dependabot in #95
- Bump scipy from 1.9.1 to 1.9.3 by @dependabot in #91
- Code coverage by @AntObi in #97
- future v 0.18.2 -> 0.18.3 by @dandavies99 in #98
- update pre-commit-config.yaml by @AntObi in #105
- Combined PR by @github-actions in #106
- Bump nbqa from 1.6.0 to 1.6.1 by @dependabot in #103
- Bump scipy from 1.9.3 to 1.10.0 by @dependabot in #99
- Bump pre-commit from 2.21.0 to 3.0.2 by @dependabot in #102
- Combined PR by @github-actions in #107
- Bump pytest from 7.2.0 to 7.2.1 by @dependabot in #100
- Bump black from 22.12.0 to 23.1.0 by @dependabot in #101
- Combined PR by @github-actions in #113
- Bump scipy from 1.10.0 to 1.10.1 by @dependabot in #108
- Bump pytest-subtests from 0.9.0 to 0.10.0 by @dependabot in #109
- Bump pre-commit from 3.0.2 to 3.1.1 by @dependabot in #110
- Bump nbqa from 1.6.1 to 1.6.3 by @dependabot in #111
- Bump isort from 5.11.4 to 5.12.0 by @dependabot in #112
- Combined PR by @github-actions in #119
- Bump black from 23.1.0 to 23.3.0 by @dependabot in #115
- Bump pandas from 1.5.2 to 1.5.3 by @dependabot in #117
- Bump pytest from 7.2.1 to 7.2.2 by @dependabot in #118
- Combined PR by @github-actions in #120
- Bump pre-commit from 3.1.1 to 3.2.1 by @dependabot in #114
- Bump pymatgen from 2022.11.7 to 2023.3.23 by @dependabot in #116
- Smact filter by @AntObi in #122
Full Changelog: v2.5.0...v2.5.1
Contributors
dandavies99, dependabot, and AntObi