Changelog

Changelog#

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

v0.4.9#

What’s Changed#

  • Same as v0.4.8 which did not get released on pypi due to an issue with the release workflow

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

v0.4.7#

  • fix outdated cli tutorial code snippets by @naik-aakash in https://github.com/JaGeo/LobsterPy/pull/320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

v0.4.6#

  • 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

v0.4.5#

  • 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

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 https://github.com/JaGeo/LobsterPy/pull/281

  • Python 3.12 support by @JaGeo in https://github.com/JaGeo/LobsterPy/pull/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 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)