CHANGELOG.md

Changelog

v0.4.7

• fix outdated cli tutorial code snippets by @naik-aakash in #320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

v0.4.6

• 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

v0.4.5

• 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 agg backend 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

New Contributors

• @DanielYang59 made their first contribution in #305

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

v0.4.4

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

v0.4.3

• 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

v0.4.2

• Add preliminary support multicobi by @JaGeo in #277

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

v0.4.1

• 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

v0.4.0

• 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

v0.3.9

• 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

v0.3.8

• 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

v0.3.7

• Set python version stricter limit and accommodate recent pymatgen changes by @naik-aakash in #222

v0.3.6

• JOSS paper by @naik-aakash in #203

v0.3.5

• 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

v0.3.4

• fix changelog by @JaGeo in #188
• Update documentation by @naik-aakash in #180

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

v0.3.3

• 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

v0.3.2

• 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

v0.3.1

• 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

v0.3.0

• addition of an interactive plotter by @naik-aakash and @kaueltzen. Reviews by @ajjackson and @jageo

v0.2.9

• fix the error handling in cases ChemEnv cannot determine a coordination environment and we use coordination numbers instead for the cation-anion mode

v0.2.8

• fix issue while saving files

v0.2.7

• compatible with atomate2

v0.2.5

• compatible with latest pymatgen version

v0.2.4

• fixing linting errors due to new mypy versions

v0.2.3

• bonding and antibonding contributions will now be integrated and a percentage of antibonding interactions below Efermi will be given.

v0.2.2

• users can provide their own basis functions for lobsterin/INCAR generation
• documentation added
• fixes to saving files

v0.2.1

• 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

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)