Skip to content

Latest commit

 

History

History
211 lines (176 loc) · 13.4 KB

CHANGELOG.md

File metadata and controls

211 lines (176 loc) · 13.4 KB
Raw

Changelog

v0.4.7

  • fix outdated cli tutorial code snippets by @naik-aakash in JaGeo#320
  • Fix unexpected "DOSCAR.LSO.lobster" exception in cli by @naik-aakash in JaGeo#321

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

v0.4.6

  • CI Updates by @naik-aakash in JaGeo#314
  • Move to src layout by @naik-aakash in JaGeo#315
  • Bump sphinx-toolbox from 3.6.0 to 3.7.0 by @dependabot in JaGeo#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 JaGeo#288
  • pre-commit autoupdate by @pre-commit-ci in JaGeo#289
  • Bump mendeleev from 0.16.0 to 0.16.1 by @dependabot in JaGeo#290
  • Bump mendeleev from 0.16.1 to 0.16.2 by @dependabot in JaGeo#291
  • Bump sphinx-design from 0.5.0 to 0.6.0 by @dependabot in JaGeo#292
  • Bump mendeleev from 0.16.2 to 0.17.0 by @dependabot in JaGeo#296
  • pre-commit autoupdate by @pre-commit-ci in JaGeo#294
  • Bump sphinx-book-theme from 1.1.2 to 1.1.3 by @dependabot in JaGeo#298
  • Fix warnings by @naik-aakash in JaGeo#299
  • Update readme by @naik-aakash in JaGeo#302
  • Explicitly use agg backend to avoid OS inconsistency by @DanielYang59 in JaGeo#305
  • Update orbitalwise analysis by @naik-aakash in JaGeo#300
  • Update numpy requirement from <2.0.0 to <3.0.0 by @dependabot in JaGeo#309
  • Bump sphinx-toolbox from 3.5.0 to 3.6.0 by @dependabot in JaGeo#310
  • Bump myst-nb from 1.1.0 to 1.1.1 by @dependabot in JaGeo#311
  • clarify kpoints requirements and limitations with input sets by @naik-aakash in JaGeo#307

New Contributors

  • @DanielYang59 made their first contribution in JaGeo#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 JaGeo#281
  • Python 3.12 support by @JaGeo in JaGeo#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 JaGeo#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 JaGeo#257
  • Fix saving of plots by @JaGeo in JaGeo#262
  • fix linting by @JaGeo in JaGeo#263
  • fix automatic plotting for large structures by @JaGeo in JaGeo#265
  • Update README.md by @JaGeo in JaGeo#266
  • Update README.md by @JaGeo in JaGeo#267
  • add code of conduct by @naik-aakash in JaGeo#268
  • pre-commit autoupdate by @pre-commit-ci in JaGeo#270
  • indicate python versions correctly. by @JaGeo in JaGeo#271
  • Update pymatgen version by @JaGeo in JaGeo#273
  • Bump myst-nb from 1.0.0 to 1.1.0 by @dependabot in JaGeo#274
  • Update pyproject.toml by @JaGeo in JaGeo#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 JaGeo#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 JaGeo#248
  • Add note about dummy potcar to example file by @naik-aakash in JaGeo#249
  • Fix link to changelog by @naik-aakash in JaGeo#250
  • Fix citation and readme by @JaGeo in JaGeo#251
  • remove redundant orbplot arg and fix a typo by @naik-aakash in JaGeo#253

v0.3.8

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

v0.3.7

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

v0.3.6

v0.3.5

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

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

v0.3.4

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

v0.3.3

  • fixing which_bonds by @JonasGrandel in JaGeo#168
  • fix create inputs alias not working; update test for the same by @naik-aakash in JaGeo#171
  • Automatic orbital wise analysis functionality in analyze module by @naik-aakash in JaGeo#132
  • Replace unittests with pytests + update CI workflow and code doc-strings by @naik-aakash in JaGeo#177
  • replace get_anion_types with anion_types by @naik-aakash in JaGeo#174
  • rename keys of calc quality summary and snake_case by @naik-aakash in JaGeo#178
  • Remove read the docs config by @naik-aakash in JaGeo#182
  • Refactor cli.py for cleaner options on cli help by @naik-aakash in JaGeo#172
  • overwrite add_cohp for interactive plotter > Now it works as expected by @naik-aakash in JaGeo#176
  • Extend featurizer by @naik-aakash in JaGeo#179
  • Update README.md by @naik-aakash in JaGeo#184
  • Increase test coverage by @naik-aakash in JaGeo#185
  • add POSCAR.lobster support in featurizer by @naik-aakash in JaGeo#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 JaGeo#149
  • Update README.md by @JaGeo in JaGeo#150
  • Bump mendeleev from 0.12.1 to 0.14.0 by @dependabot in JaGeo#151
  • snakecase key names of calc quality summary dict by @naik-aakash in JaGeo#157
  • Fix missing matplotlib style file in package installation by @naik-aakash in JaGeo#159
  • snakecase whichbonds arg and update tests by @naik-aakash in JaGeo#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 JaGeo#137
  • Remove python 3.8 support by @naik-aakash in JaGeo#134
  • Add units to plotters by @naik-aakash in JaGeo#136
  • Bump sphinx-pdj-theme from 0.2.1 to 0.4.0 by @dependabot in JaGeo#111
  • Doscar plotting by @naik-aakash in JaGeo#138
  • added lobster calc quality summary method to analyze module by @naik-aakash in JaGeo#115
  • Add featurizer by @naik-aakash in JaGeo#102
  • COBI COOP extension by @naik-aakash in JaGeo#128
  • Structure graphs by @naik-aakash in JaGeo#63
  • fix docs build, remove unwanted dependencies by @naik-aakash in JaGeo#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)