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Recent Releases of LobsterPy

LobsterPy - v0.5.7

What's Changed

🚀 New Features

  • fix sitewise bwdf by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/388 ### 🐛 Bug Fixes
  • Fix ICOHPDistance plotter by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/401

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.5.6...v0.5.7

Scientific Software - Peer-reviewed - Python
Published by naik-aakash 6 months ago

LobsterPy - v0.5.6

What's Changed

🐛 Bug Fixes

  • get full git history in CI by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/399 ### 🧹 House-Keeping
  • Fix bloated src distribution on pypi by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/385 ### 🔄 Other Changes
  • remove explicit reading of DOSCAR.LSO.lobster by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/397

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.5.5...v0.5.6

Scientific Software - Peer-reviewed - Python
Published by naik-aakash 7 months ago

LobsterPy - v0.5.5

What's Changed

🐛 Bug Fixes

  • Update plotly test data by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/369
  • fix vasprun.xml gz file issue by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/376
  • Fix optional dependencies related errors by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/383 ### 🧹 House-Keeping
  • CI updates by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/377 ### 🔄 Other Changes
  • pre-commit autoupdate by @pre-commit-ci in https://github.com/JaGeo/LobsterPy/pull/366

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.5.4...v0.5.5

Scientific Software - Peer-reviewed - Python
Published by JaGeo 10 months ago

LobsterPy - v0.5.4

Same as v0.5.3. with correct dependencies

What's Changed

  • Fix dependencies by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/364

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.5.3...v0.5.4

Scientific Software - Peer-reviewed - Python
Published by naik-aakash 12 months ago

LobsterPy - v0.5.3

Same as v0.5.1 but this time with correct version name and a pypi release.

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

LobsterPy - v0.5.1

Note: the version number has not been updated correctly. Please use v0.5.2

What's Changed

  • Enhance icoxxlist plotter by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/343
  • Update README.md by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/345
  • pre-commit autoupdate by @pre-commit-ci in https://github.com/JaGeo/LobsterPy/pull/346
  • matplotlib use non-interactive agg backend by @DanielYang59 in https://github.com/JaGeo/LobsterPy/pull/349
  • Bump mendeleev from 0.18.1 to 0.19.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/347
  • Misc ci updates by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/350
  • fix artifacts version inconsistency by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/352
  • pre-commit autoupdate by @pre-commit-ci in https://github.com/JaGeo/LobsterPy/pull/353
  • Add new functions/methods to featurize module by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/330
  • Update test durations file by @github-actions in https://github.com/JaGeo/LobsterPy/pull/354
  • Bump mendeleev from 0.19.0 to 0.20.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/356
  • Bump mendeleev from 0.20.0 to 0.20.1 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/358
  • pre-commit autoupdate by @pre-commit-ci in https://github.com/JaGeo/LobsterPy/pull/359
  • Cli updates by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/357
  • Fix codecov failure by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/361

New Contributors

  • @github-actions made their first contribution in https://github.com/JaGeo/LobsterPy/pull/354

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.5.0...v0.5.1

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

LobsterPy - v0.5.0

What's Changed

  • Update CHANGELOG.md by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/334
  • Ci updates by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/341
  • Update get struct path by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/340
  • Bump mendeleev from 0.17.0 to 0.18.1 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/338
  • Bump sphinx-toolbox from 3.8.0 to 3.8.1 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/339
  • Bump myst-nb from 1.1.1 to 1.1.2 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/335
  • pin min pymatgen version > lobster 5.0/5.1 support by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/342

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.9...v0.5.0

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

LobsterPy - v0.4.9

Same as.v0.4.8

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.8...v0.4.9

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

LobsterPy - v0.4.8

What's Changed

  • change python version from 3.9 to 3.10 in docs generation by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/322
  • Bump sphinx-design from 0.6.0 to 0.6.1 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/324
  • Bump sphinx-toolbox from 3.7.0 to 3.8.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/326
  • Update sphinx requirement from <8,>=5 to >=5,<9 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/323
  • Update calc quality and fingerprints usage by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/331
  • Remove redundant coverage uploads and fix coverage reports by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/332
  • Fix the path of lobsterenv.py. by @hongyi-zhao in https://github.com/JaGeo/LobsterPy/pull/333

New Contributors

  • @hongyi-zhao made their first contribution in https://github.com/JaGeo/LobsterPy/pull/333

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.7...v0.4.8

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

LobsterPy - v0.4.7

What's Changed

  • fix outdated cli tutorial code snippets by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/320
  • Fix unexpected "DOSCAR.LSO.lobster" exception in cli by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/321

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.6...v0.4.7

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

LobsterPy - v0.4.6

What's Changed

  • CI Updates by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/314
  • Move to src layout by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/315
  • Bump sphinx-toolbox from 3.6.0 to 3.7.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/313

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.5...v0.4.6

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

LobsterPy - v0.4.5

What's Changed

  • Bump mendeleev from 0.15.0 to 0.16.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/288
  • pre-commit autoupdate by @pre-commit-ci in https://github.com/JaGeo/LobsterPy/pull/289
  • Bump mendeleev from 0.16.0 to 0.16.1 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/290
  • Bump mendeleev from 0.16.1 to 0.16.2 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/291
  • Bump sphinx-design from 0.5.0 to 0.6.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/292
  • Bump mendeleev from 0.16.2 to 0.17.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/296
  • pre-commit autoupdate by @pre-commit-ci in https://github.com/JaGeo/LobsterPy/pull/294
  • Bump sphinx-book-theme from 1.1.2 to 1.1.3 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/298
  • Fix warnings by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/299
  • Update readme by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/302
  • Explicitly use agg backend to avoid OS inconsistency by @DanielYang59 in https://github.com/JaGeo/LobsterPy/pull/305
  • Update orbitalwise analysis by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/300
  • Update numpy requirement from <2.0.0 to <3.0.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/309
  • Bump sphinx-toolbox from 3.5.0 to 3.6.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/310
  • Bump myst-nb from 1.1.0 to 1.1.1 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/311
  • clarify kpoints requirements and limitations with input sets by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/307

New Contributors

  • @DanielYang59 made their first contribution in https://github.com/JaGeo/LobsterPy/pull/305

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.4...v0.4.5

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

LobsterPy - v0.4.4

No changes compared to 0.4.3. Just an error with the deployment occurred.

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

LobsterPy - v0.4.3

What's Changed

  • Update sphinx requirement from <6,>=5 to >=5,<8 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/281
  • Python 3.12 support by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/282
  • Update CHANGELOG.md by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/285

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.2...v0.4.3

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

LobsterPy - v0.4.2

What's Changed

  • Add preliminary support multi-center cobi plotting by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/277
  • Update pyproject.toml by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/279
  • Update CHANGELOG.md by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/280

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.1...v0.4.2

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

LobsterPy - v0.4.1

What's Changed

  • clean up DOSCAR.LSO.lobster handling and add cli test for POSCAR.lobster by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/257
  • Fix saving of plots by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/262
  • fix linting by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/263
  • fix automatic plotting for large structures by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/265
  • Update README.md by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/266
  • Update README.md by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/267
  • add code of conduct by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/268
  • pre-commit autoupdate by @pre-commit-ci in https://github.com/JaGeo/LobsterPy/pull/270
  • indicate python versions correctly. by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/271
  • Update pymatgen version by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/273
  • Bump myst-nb from 1.0.0 to 1.1.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/274
  • Update pyproject.toml by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/275
  • Update CHANGELOG.md by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/276

New Contributors

  • @pre-commit-ci made their first contribution in https://github.com/JaGeo/LobsterPy/pull/270

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.0...v0.4.1

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

LobsterPy - v0.4.0

What's Changed

  • Fix cli bug, enable spin polarized interactive analysis in cli by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/256

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.9...v0.4.0

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 2 years ago

LobsterPy - v0.3.9

What's Changed

  • Add JOSS badge by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/248
  • Add note about dummy potcar to example file by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/249
  • Fix link to changelog by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/250
  • Fix citation and readme by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/251
  • remove redundant orbplot arg and fix a typo by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/253

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.8...v0.3.9

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 2 years ago

LobsterPy - v0.3.8

What's Changed

  • Add Contributing guide to Readme by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/224
  • address review comments > LOBSTER citation, similar packages by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/226
  • add missing , by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/227
  • Bump sphinx-book-theme from 1.1.0 to 1.1.2 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/230
  • tutorial: replace os with pathlib.Path by @berquist in https://github.com/JaGeo/LobsterPy/pull/231
  • Review 2 suggestion by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/234
  • [WIP] Accomodate LobsterEnv breaking changes by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/232
  • Configuration consolidation by @berquist in https://github.com/JaGeo/LobsterPy/pull/235
  • Add coverage report by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/238
  • Update README.md by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/239
  • Add precommit badge by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/240
  • Analysis extend + adapt to latest changes in LobterEnv by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/233
  • Add explanation to cli help by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/244
  • File path handling in featurizer module by @kaueltzen in https://github.com/JaGeo/LobsterPy/pull/242
  • Add cutoff args to batch structure graphs featurizer by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/245
  • [JOSS] Paper nitpicks by @RMeli in https://github.com/JaGeo/LobsterPy/pull/247
  • Update readme and paper.md by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/246

New Contributors

  • @berquist made their first contribution in https://github.com/JaGeo/LobsterPy/pull/231
  • @RMeli made their first contribution in https://github.com/JaGeo/LobsterPy/pull/247

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.7...v0.3.8

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 2 years ago

LobsterPy - v0.3.7

What's Changed

  • Set python version stricter limit and accommodate recent pymatgen changes by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/222

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.6...v0.3.7

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 2 years ago

LobsterPy - v0.3.6

What's Changed

  • JOSS paper by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/203

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.5...v0.3.6

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 2 years ago

LobsterPy - v0.3.5

What's Changed

  • Fix header by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/189
  • WIP[fix interactive plots] by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/190
  • Update docs.yml by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/191
  • Update docs.yml by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/192
  • Update docs.yml by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/194
  • Update conf.py by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/195
  • Update tutorial.ipynb by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/196
  • Update tutorial.ipynb by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/197
  • Update tutorial.ipynb by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/198
  • Update tutorial.ipynb by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/199
  • Update conf.py by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/200
  • Fix blank interactive plots by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/201
  • Fix typos and grammatical errors by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/202
  • Minor documentation fixes by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/206
  • address doc review comments by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/208
  • Bump mendeleev from 0.14.0 to 0.15.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/211
  • Bump myst-nb from 0.17.2 to 1.0.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/204
  • Bump ipython from 8.16.1 to 8.19.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/209
  • Bump sphinx-book-theme from 1.0.1 to 1.1.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/210
  • Fix doc by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/213
  • Remove redundant ipython from doc dependencies by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/216
  • Fix: text generation error when no bonds are detected at site in cation-anion analysis by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/217

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.4...v0.3.5

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 2 years ago

LobsterPy - v0.3.4

What's Changed

  • fix changelog by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/188
  • Update documentation by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/180

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.3...v0.3.4

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

LobsterPy - v0.3.3

What's Changed

  • fixing which_bonds by @JonasGrandel in https://github.com/JaGeo/LobsterPy/pull/168
  • fix createinputs alias not working, update test for the same by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/171
  • Automatic orbital wise analysis functionality in analyze module by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/132
  • Replace unittests with pytests + update CI workflow and code doc-strings by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/177
  • replace getaniontypes with anion_types by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/174
  • rename keys of calc quality summary and snake_case by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/178
  • Remove read the docs config by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/182
  • Refactor cli.py for cleaner options on cli help by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/172
  • overwrite add_cohp for interactive plotter > Now it works as expected by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/176
  • Extend featurizer by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/179
  • Update README.md by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/184
  • Increase test coverage by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/185
  • add POSCAR.lobster support in featurizer by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/186

New Contributors

  • @JonasGrandel made their first contribution in https://github.com/JaGeo/LobsterPy/pull/168

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.2...v0.3.3

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

LobsterPy - v0.3.2

What's Changed

  • cli invert axis, add get site all orbitals dos plot by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/149
  • Update README.md by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/150
  • Bump mendeleev from 0.12.1 to 0.14.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/151
  • snakecase key names of calc quality summary dict by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/157
  • Fix missing matplotlib style file in package installation by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/159
  • snakecase whichbonds arg and update tests by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/161

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.1...v0.3.2

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

LobsterPy - v0.3.1

What's Changed

  • ICOHP vs bond length plotter by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/137
  • Remove python 3.8 support by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/134
  • Add units to plotters by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/136
  • Bump sphinx-pdj-theme from 0.2.1 to 0.4.0 by @dependabot in https://github.com/JaGeo/LobsterPy/pull/111
  • Doscar plotting by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/138
  • added lobster calc quality summary method to analyze module by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/115
  • Add featurizer by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/102
  • COBI COOP extension by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/128
  • Structure graphs by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/63
  • fix docs build, remove unwanted dependencies by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/146
  • Update CHANGELOG.md by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/147
  • Update pyproject.toml by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/148

Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.0...v0.3.1

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

LobsterPy - v0.3.0

This new release includes an interactive plotter by @kaueltzen and @naik-aakash. Reviews were done by @ajjackson and @JaGeo .

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

LobsterPy - v0.2.9

A new release handling ChemEnv errors also correctly in the "cation-anion" mode. Work by @naik-aakash and @JaGeo

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 3 years ago

LobsterPy - v0.2.8

Fixes an issue to correctly save the files.

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 3 years ago

LobsterPy - v0.2.7

Version compatible with atomate2

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 3 years ago

LobsterPy - v0.2.6

Version compatible with atomate2

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 3 years ago

LobsterPy - v0.2.5

Release compatible with Python 3.11

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 3 years ago

LobsterPy - v0.2.4

  • Fix of linting errors to comply with new mypy standards @naik-aakash

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

LobsterPy - v0.2.3

-Integration of bonding and antibonding contributions is now integrated thanks to @naik-aakash -Some bug fixes

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

LobsterPy - v0.2.2

The following changes have been implemented

  • users can provide their own basis functions for lobsterin/INCAR generation (@JaGeo)
  • documentation and tutorial have been added (@naik-aakash )
  • some bug fixes have been made (e.g., files from automatic analysis are now saved correctly) (@JaGeo)

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

LobsterPy - v0.2.1

Two bug fixes:

  • Fix error message when LobsterPy is used in cation-anion mode for materials that are not ionic (@JaGeo)
  • automatic plots are now saved correctly. Before only the last plot was saved (@JaGeo)

Two new additions: - Additional Gaussian broadening available for COHPs (@ajjackson) - lobsterins can be generated with the command-line interface (@JaGeo)

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

LobsterPy - v0.1.0

v0.1.0

  • First LobsterPy release
  • Automatic COHP analysis (description and plots)
  • Command line tool to perform automatic analysis
  • Command line tool to plot COHPs, COOPs, and COBIs - also orbitalwise and summed
  • Many options to refine plots (own matplotlib styles, changes of font size, sizes)

Scientific Software - Peer-reviewed - Python
Published by JaGeo almost 4 years ago