Changelog#
v0.4.2#
Add preliminary support multicobi by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/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 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
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 https://github.com/JaGeo/LobsterPy/pull/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 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
v0.3.8#
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
Accommodate 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
v0.3.7#
Set python version stricter limit and accommodate recent pymatgen changes by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/222
v0.3.6#
JOSS paper by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/203
v0.3.5#
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
v0.3.4#
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
v0.3.3#
fixing which_bonds by @JonasGrandel in https://github.com/JaGeo/LobsterPy/pull/168
fix create inputs 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 get_anion_types 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
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 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
v0.3.1#
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
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)