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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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Remove redundant coverage uploads and fix coverage reports
#332
naik-aakash
closed
1 day ago
1
Update calc quality and fingerprints usage
#331
naik-aakash
closed
1 day ago
1
[WIP] add new functions/methods to featurize module
#330
naik-aakash
opened
2 days ago
4
Update featurizer module with more options
#329
naik-aakash
opened
3 days ago
0
Option to save raw plot data of relevant (I)COXX
#328
naik-aakash
opened
2 weeks ago
0
Bump sphinx-toolbox from 3.7.0 to 3.8.0
#326
dependabot[bot]
closed
3 weeks ago
0
Calc quality analysis needs to be updated
#325
naik-aakash
closed
1 day ago
4
Bump sphinx-design from 0.6.0 to 0.6.1
#324
dependabot[bot]
closed
1 month ago
0
Update sphinx requirement from <8,>=5 to >=5,<9
#323
dependabot[bot]
closed
3 weeks ago
0
change python version from 3.9 to 3.10 in docs generation
#322
naik-aakash
closed
1 month ago
0
Fix unexpected "DOSCAR.LSO.lobster" exception in cli
#321
naik-aakash
closed
1 month ago
2
fix outdated cli tutorial code snippets
#320
naik-aakash
closed
1 month ago
0
Failed to run `Command line interface` tutorial.
#319
hongyi-zhao
closed
1 month ago
9
The inappropriate code snippet appeared in the `Command line interface` tutorial.
#318
hongyi-zhao
closed
1 month ago
1
What about add PBE_64 into the _valid_potcars list of the LobsterSet function defined in pymatgen?
#317
hongyi-zhao
closed
1 month ago
6
Bump sphinx-argparse from 0.4.0 to 0.5.2
#316
dependabot[bot]
closed
1 month ago
3
Move to src layout
#315
naik-aakash
closed
1 month ago
2
CI Updates
#314
naik-aakash
closed
1 month ago
0
Bump sphinx-toolbox from 3.6.0 to 3.7.0
#313
dependabot[bot]
closed
1 month ago
0
pre-commit autoupdate
#312
pre-commit-ci[bot]
opened
2 months ago
3
Bump myst-nb from 1.1.0 to 1.1.1
#311
dependabot[bot]
closed
2 months ago
0
Bump sphinx-toolbox from 3.5.0 to 3.6.0
#310
dependabot[bot]
closed
2 months ago
0
Update numpy requirement from <2.0.0 to <3.0.0
#309
dependabot[bot]
closed
2 months ago
1
Fractional occupancies.
#308
hongyi-zhao
closed
1 month ago
6
clarify kpoints requirements and limitations with input sets
#307
naik-aakash
closed
2 months ago
1
Some quesitons on the lobster_basis used by this package.
#306
hongyi-zhao
closed
1 month ago
17
Explicitly use `agg` backend to avoid OS inconsistency
#305
DanielYang59
closed
2 months ago
2
My confusion on different basis sets involved in one lobster computation.
#304
hongyi-zhao
closed
1 month ago
13
Do we really need very large kpoint grid density to do the vasp computation in order to do the further lobster computation?
#303
hongyi-zhao
closed
2 months ago
5
Update readme
#302
naik-aakash
closed
2 months ago
3
[Bug] NumPy 2.x breaks CI tests
#301
DanielYang59
closed
2 months ago
5
Update orbitalwise analysis
#300
naik-aakash
closed
2 months ago
5
Fix warnings
#299
naik-aakash
closed
2 months ago
2
Bump sphinx-book-theme from 1.1.2 to 1.1.3
#298
dependabot[bot]
closed
2 months ago
0
[CI] `test_cli` failed on MacOS due to different `matplotlib` rounding precision
#297
DanielYang59
closed
2 months ago
4
Bump mendeleev from 0.16.2 to 0.17.0
#296
dependabot[bot]
closed
3 months ago
0
Developers installation out of date
#295
JaGeo
closed
2 months ago
7
pre-commit autoupdate
#294
pre-commit-ci[bot]
closed
3 months ago
1
import of `typing` causing issues for down stream installs
#293
jmmshn
closed
3 months ago
12
Bump sphinx-design from 0.5.0 to 0.6.0
#292
dependabot[bot]
closed
3 months ago
0
Bump mendeleev from 0.16.1 to 0.16.2
#291
dependabot[bot]
closed
3 months ago
0
Bump mendeleev from 0.16.0 to 0.16.1
#290
dependabot[bot]
closed
3 months ago
0
pre-commit autoupdate
#289
pre-commit-ci[bot]
closed
4 months ago
1
Bump mendeleev from 0.15.0 to 0.16.0
#288
dependabot[bot]
closed
4 months ago
0
Fix warnings for flake8 pre-commit CI
#287
naik-aakash
closed
2 months ago
0
Update python-publish.yml
#286
JaGeo
closed
4 months ago
0
Update CHANGELOG.md
#285
JaGeo
closed
4 months ago
0
Update pyproject.toml
#284
JaGeo
opened
4 months ago
1
Edge features from LobsterNeighbors
#283
kaueltzen
opened
4 months ago
0
Python 3.12 support
#282
JaGeo
closed
4 months ago
7
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