- Update CHANGELOG.md by @JaGeo in #334
- Ci updates by @naik-aakash in #341
- Update get struct path by @naik-aakash in #340
- Bump mendeleev from 0.17.0 to 0.18.1 by @dependabot in #338
- Bump sphinx-toolbox from 3.8.0 to 3.8.1 by @dependabot in #339
- Bump myst-nb from 1.1.1 to 1.1.2 by @dependabot in #335
- pin min pymatgen version > lobster 5.0/5.1 support by @naik-aakash in #342
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.9...v0.5.0
- Same as v0.4.8 which did not get released on pypi due to an issue with the release workflow
- change python version from 3.9 to 3.10 in docs generation by @naik-aakash in #322
- Bump sphinx-design from 0.6.0 to 0.6.1 by @dependabot in #324
- Bump sphinx-toolbox from 3.7.0 to 3.8.0 by @dependabot in #326
- Update sphinx requirement from <8,>=5 to >=5,<9 by @dependabot in #323
- Update calc quality and fingerprints usage by @naik-aakash in #331
- Remove redundant coverage uploads and fix coverage reports by @naik-aakash in #332
- Fix the path of lobsterenv.py. by @hongyi-zhao in #333
- @hongyi-zhao made their first contribution in #333
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.7...v0.4.8
- fix outdated cli tutorial code snippets by @naik-aakash in #320
- Fix unexpected "DOSCAR.LSO.lobster" exception in cli by @naik-aakash in #321
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.6...v0.4.7
- CI Updates by @naik-aakash in #314
- Move to src layout by @naik-aakash in #315
- Bump sphinx-toolbox from 3.6.0 to 3.7.0 by @dependabot in #313
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.5...v0.4.6
- Bump mendeleev from 0.15.0 to 0.16.0 by @dependabot in #288
- pre-commit autoupdate by @pre-commit-ci in #289
- Bump mendeleev from 0.16.0 to 0.16.1 by @dependabot in #290
- Bump mendeleev from 0.16.1 to 0.16.2 by @dependabot in #291
- Bump sphinx-design from 0.5.0 to 0.6.0 by @dependabot in #292
- Bump mendeleev from 0.16.2 to 0.17.0 by @dependabot in #296
- pre-commit autoupdate by @pre-commit-ci in #294
- Bump sphinx-book-theme from 1.1.2 to 1.1.3 by @dependabot in #298
- Fix warnings by @naik-aakash in #299
- Update readme by @naik-aakash in #302
- Explicitly use
aggbackend to avoid OS inconsistency by @DanielYang59 in #305 - Update orbitalwise analysis by @naik-aakash in #300
- Update numpy requirement from <2.0.0 to <3.0.0 by @dependabot in #309
- Bump sphinx-toolbox from 3.5.0 to 3.6.0 by @dependabot in #310
- Bump myst-nb from 1.1.0 to 1.1.1 by @dependabot in #311
- clarify kpoints requirements and limitations with input sets by @naik-aakash in #307
- @DanielYang59 made their first contribution in #305
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.4...v0.4.5
- No changes compared to 0.4.3. Just an error with the deployment occurred.
- Update sphinx requirement from <6,>=5 to >=5,<8 by @dependabot in #281
- Python 3.12 support by @JaGeo in #282
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.2...v0.4.3
- Add preliminary support multicobi by @JaGeo in #277
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.1...v0.4.2
- clean up DOSCAR.LSO.lobster handling and add cli test for POSCAR.lobster by @naik-aakash in #257
- Fix saving of plots by @JaGeo in #262
- fix linting by @JaGeo in #263
- fix automatic plotting for large structures by @JaGeo in #265
- Update README.md by @JaGeo in #266
- Update README.md by @JaGeo in #267
- add code of conduct by @naik-aakash in #268
- pre-commit autoupdate by @pre-commit-ci in #270
- indicate python versions correctly. by @JaGeo in #271
- Update pymatgen version by @JaGeo in #273
- Bump myst-nb from 1.0.0 to 1.1.0 by @dependabot in #274
- Update pyproject.toml by @JaGeo in #275
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.4.0...v0.4.1
- Fix cli bug, enable spin polarized interactive analysis in cli by @naik-aakash in #256
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.9...v0.4.0
- Add JOSS badge by @naik-aakash in #248
- Add note about dummy potcar to example file by @naik-aakash in #249
- Fix link to changelog by @naik-aakash in #250
- Fix citation and readme by @JaGeo in #251
- remove redundant orbplot arg and fix a typo by @naik-aakash in #253
- Add Contributing guide to Readme by @naik-aakash in #224
- address review comments > LOBSTER citation, similar packages by @naik-aakash in #226
- add missing , by @naik-aakash in #227
- Bump sphinx-book-theme from 1.1.0 to 1.1.2 by @dependabot in #230
- tutorial: replace os with pathlib.Path by @berquist in #231
- Review 2 suggestion by @naik-aakash in #234
- Accommodate LobsterEnv breaking changes by @naik-aakash in #232
- Configuration consolidation by @berquist in #235
- Add coverage report by @JaGeo in #238
- Update README.md by @JaGeo in #239
- Add precommit badge by @JaGeo in #240
- Analysis extend + adapt to latest changes in LobterEnv by @naik-aakash in #233
- Add explanation to cli help by @naik-aakash in #244
- File path handling in featurizer module by @kaueltzen in #242
- Add cutoff args to batch structure graphs featurizer by @naik-aakash in #245
- [JOSS] Paper nitpicks by @RMeli in #247
- Update readme and paper.md by @naik-aakash in #246
- Set python version stricter limit and accommodate recent pymatgen changes by @naik-aakash in #222
- JOSS paper by @naik-aakash in #203
- Fix header by @naik-aakash in #189
- WIP[fix interactive plots] by @naik-aakash in #190
- Update docs.yml by @JaGeo in #191
- Update docs.yml by @naik-aakash in #192
- Update docs.yml by @naik-aakash in #194
- Update conf.py by @JaGeo in #195
- Update tutorial.ipynb by @JaGeo in #196
- Update tutorial.ipynb by @JaGeo in #197
- Update tutorial.ipynb by @JaGeo in #198
- Update tutorial.ipynb by @JaGeo in #199
- Update conf.py by @JaGeo in #200
- Fix blank interactive plots by @naik-aakash in #201
- Fix typos and grammatical errors by @naik-aakash in #202
- Minor documentation fixes by @naik-aakash in #206
- address doc review comments by @naik-aakash in #208
- Bump mendeleev from 0.14.0 to 0.15.0 by @dependabot in #211
- Bump myst-nb from 0.17.2 to 1.0.0 by @dependabot in #204
- Bump ipython from 8.16.1 to 8.19.0 by @dependabot in #209
- Bump sphinx-book-theme from 1.0.1 to 1.1.0 by @dependabot in #210
- Fix doc by @naik-aakash in #213
- Remove redundant ipython from doc dependencies by @naik-aakash in #216
- Fix: text generation error when no bonds are detected at site in cation-anion analysis by @naik-aakash in #217
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.4...v0.3.5
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.3...v0.3.4
- fixing which_bonds by @JonasGrandel in #168
- fix create inputs alias not working; update test for the same by @naik-aakash in #171
- Automatic orbital wise analysis functionality in analyze module by @naik-aakash in #132
- Replace unittests with pytests + update CI workflow and code doc-strings by @naik-aakash in #177
- replace get_anion_types with anion_types by @naik-aakash in #174
- rename keys of calc quality summary and snake_case by @naik-aakash in #178
- Remove read the docs config by @naik-aakash in #182
- Refactor cli.py for cleaner options on cli help by @naik-aakash in #172
- overwrite add_cohp for interactive plotter > Now it works as expected by @naik-aakash in #176
- Extend featurizer by @naik-aakash in #179
- Update README.md by @naik-aakash in #184
- Increase test coverage by @naik-aakash in #185
- add POSCAR.lobster support in featurizer by @naik-aakash in #186
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.2...v0.3.3
- cli invert axis, add get site all orbitals dos plot by @naik-aakash in #149
- Update README.md by @JaGeo in #150
- Bump mendeleev from 0.12.1 to 0.14.0 by @dependabot in #151
- snakecase key names of calc quality summary dict by @naik-aakash in #157
- Fix missing matplotlib style file in package installation by @naik-aakash in #159
- snakecase whichbonds arg and update tests by @naik-aakash in #161
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.1...v0.3.2
- ICOHP vs bond length plotter by @naik-aakash in #137
- Remove python 3.8 support by @naik-aakash in #134
- Add units to plotters by @naik-aakash in #136
- Bump sphinx-pdj-theme from 0.2.1 to 0.4.0 by @dependabot in #111
- Doscar plotting by @naik-aakash in #138
- added lobster calc quality summary method to analyze module by @naik-aakash in #115
- Add featurizer by @naik-aakash in #102
- COBI COOP extension by @naik-aakash in #128
- Structure graphs by @naik-aakash in #63
- fix docs build, remove unwanted dependencies by @naik-aakash in #146
Full Changelog: https://github.com/JaGeo/LobsterPy/compare/v0.3.0...v0.3.1
- addition of an interactive plotter by @naik-aakash and @kaueltzen. Reviews by @ajjackson and @jageo
- fix the error handling in cases ChemEnv cannot determine a coordination environment and we use coordination numbers instead for the cation-anion mode
- fix issue while saving files
- compatible with atomate2
- compatible with latest pymatgen version
- fixing linting errors due to new mypy versions
- bonding and antibonding contributions will now be integrated and a percentage of antibonding interactions below Efermi will be given.
- users can provide their own basis functions for lobsterin/INCAR generation
- documentation added
- fixes to saving files
- Fix error message when LobsterPy is used in cation-anion mode for materials that are not ionic.
- automatic plots are now saved correctly. Before only the last plot was saved.
- Additional Gaussian broadening available for COHPs
- lobsterins can be generated with the command-line interface
- 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)