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JaGeo
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LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
https://jageo.github.io/LobsterPy/
BSD 3-Clause "New" or "Revised" License
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Update CHANGELOG.md
#276
JaGeo
closed
4 months ago
0
Update pyproject.toml
#275
JaGeo
closed
4 months ago
0
Bump myst-nb from 1.0.0 to 1.1.0
#274
dependabot[bot]
closed
4 months ago
0
Update pymatgen version
#273
JaGeo
closed
4 months ago
1
Update to latest pymatgen
#272
JaGeo
opened
4 months ago
1
indicate python versions correctly.
#271
JaGeo
closed
4 months ago
0
pre-commit autoupdate
#270
pre-commit-ci[bot]
closed
4 months ago
1
Speed up installation
#269
JaGeo
closed
1 month ago
0
add code of conduct
#268
naik-aakash
closed
5 months ago
2
Update README.md
#267
JaGeo
closed
5 months ago
1
Update README.md
#266
JaGeo
closed
5 months ago
0
fix automatic plotting for large structures
#265
JaGeo
closed
5 months ago
1
Code of conduct
#264
JaGeo
closed
5 months ago
2
fix linting
#263
JaGeo
closed
5 months ago
0
Fix saving of plots
#262
JaGeo
closed
5 months ago
1
Plot does not save png correctly
#261
JaGeo
closed
5 months ago
0
Large number of environments break the automatic plot
#260
JaGeo
closed
5 months ago
1
Fatband plots
#259
JaGeo
opened
5 months ago
0
Orbital contributions should be summed by orbital type
#258
JaGeo
closed
2 months ago
2
clean up DOSCAR.LSO.lobster handling and add cli test for POSCAR.lobster
#257
naik-aakash
closed
5 months ago
2
Fix cli bug, cleanup and enhancement
#256
naik-aakash
closed
5 months ago
2
Automatic anlysis does not work in cli for spin polarized computations
#255
JaGeo
closed
5 months ago
1
Lobsterpy does not work if only POSCAR.lobster exists
#254
JaGeo
closed
5 months ago
0
remove redundant orbplot arg and fix a typo
#253
naik-aakash
closed
5 months ago
1
`lobsterpy plot-automatic-ia -orbplot` does not work
#252
JaGeo
closed
5 months ago
6
Fix citation and readme
#251
JaGeo
closed
5 months ago
1
Fix link to changelog
#250
naik-aakash
closed
6 months ago
1
Add note about dummy potcar to example file
#249
naik-aakash
closed
6 months ago
1
Add JOSS badge
#248
naik-aakash
closed
6 months ago
1
[JOSS] Paper nitpicks
#247
RMeli
closed
6 months ago
4
Update readme and paper.md
#246
naik-aakash
closed
6 months ago
2
Add cutoff args to batch structure graphs featurizer
#245
naik-aakash
closed
6 months ago
4
Add explanation to cli help
#244
naik-aakash
closed
6 months ago
5
Update pytest durations file
#243
naik-aakash
closed
6 months ago
0
File path handling in featurizer module
#242
kaueltzen
closed
6 months ago
2
Update pymatgen requirement from <2024.2.8,>=2023.9.10 to >=2023.9.10,<2024.2.24
#241
dependabot[bot]
closed
6 months ago
1
Add precommit badge
#240
JaGeo
closed
6 months ago
2
Update README.md
#239
JaGeo
closed
6 months ago
0
Add coverage report
#238
JaGeo
closed
6 months ago
1
Consider improvements to reducing testing time
#237
berquist
closed
6 months ago
2
Improve help doc-string for create-inputs cli and add example
#236
naik-aakash
closed
6 months ago
0
Configuration consolidation
#235
berquist
closed
6 months ago
2
Review 2 suggestion
#234
naik-aakash
closed
6 months ago
1
Analysis extend + adapt to latest changes in LobterEnv
#233
naik-aakash
closed
6 months ago
8
[WIP] Accomodate LobsterEnv breaking changes
#232
naik-aakash
closed
6 months ago
0
tutorial: replace os with pathlib.Path
#231
berquist
closed
6 months ago
7
Bump sphinx-book-theme from 1.1.0 to 1.1.2
#230
dependabot[bot]
closed
6 months ago
0
Batch featurizer breaks down when gz file for POSCAR does not exist
#229
naik-aakash
closed
6 months ago
0
Add arg that allows to change default cutoff_icohp in BatchStructureGraphs
#228
naik-aakash
closed
6 months ago
0
add missing ,
#227
naik-aakash
closed
6 months ago
0
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