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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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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
7 months ago
0
address review comments > LOBSTER citation, similar packages
#226
naik-aakash
closed
7 months ago
3
Suggestions for JOSS paper
#225
srmnitc
closed
7 months ago
4
Add Contributing guide to Readme
#224
naik-aakash
closed
7 months ago
1
Information on how to run the tests
#223
srmnitc
closed
7 months ago
6
Set python version stricter limit
#222
naik-aakash
closed
7 months ago
5
pip installation fails
#221
srmnitc
closed
7 months ago
6
Extend Analysis class to work directly with pymatgen objects
#220
naik-aakash
closed
6 months ago
0
Update pyproject.toml
#219
JaGeo
closed
7 months ago
0
Update CHANGELOG.md
#218
JaGeo
closed
7 months ago
0
Fix: text generation error when no bonds are detected at site in cation-anion analysis
#217
naik-aakash
closed
7 months ago
3
Remove redundant ipython from doc dependencies
#216
naik-aakash
closed
8 months ago
0
Bump ipython from 8.18.1 to 8.20.0
#215
dependabot[bot]
closed
8 months ago
2
Bump ipython from 8.18.1 to 8.19.0
#214
dependabot[bot]
closed
8 months ago
5
Fix doc
#213
naik-aakash
closed
8 months ago
1
Fix doc
#212
naik-aakash
closed
8 months ago
0
Bump mendeleev from 0.14.0 to 0.15.0
#211
dependabot[bot]
closed
8 months ago
0
Bump sphinx-book-theme from 1.0.1 to 1.1.0
#210
dependabot[bot]
closed
8 months ago
2
Bump ipython from 8.16.1 to 8.19.0
#209
dependabot[bot]
closed
8 months ago
3
address doc review comments
#208
naik-aakash
closed
8 months ago
1
remove workflow dispactch on push
#207
naik-aakash
closed
9 months ago
4
Minor documentation fixes
#206
naik-aakash
closed
9 months ago
1
Bump ipython from 8.16.1 to 8.18.1
#205
dependabot[bot]
closed
8 months ago
1
Bump myst-nb from 0.17.2 to 1.0.0
#204
dependabot[bot]
closed
8 months ago
1
JOSS paper
#203
naik-aakash
closed
7 months ago
30
Fix typos and grammatical errors
#202
naik-aakash
closed
9 months ago
0
Fix blank interactive plots
#201
naik-aakash
closed
9 months ago
1
Update conf.py
#200
JaGeo
closed
9 months ago
0
Update tutorial.ipynb
#199
JaGeo
closed
9 months ago
0
Update tutorial.ipynb
#198
JaGeo
closed
9 months ago
0
Update tutorial.ipynb
#197
JaGeo
closed
9 months ago
0
Update tutorial.ipynb
#196
JaGeo
closed
9 months ago
0
Update conf.py
#195
JaGeo
closed
9 months ago
0
Update docs.yml
#194
naik-aakash
closed
9 months ago
0
Update docs.yml
#193
naik-aakash
closed
9 months ago
0
Update docs.yml
#192
naik-aakash
closed
9 months ago
0
Update docs.yml
#191
JaGeo
closed
9 months ago
0
WIP[fix interactive plots]
#190
naik-aakash
closed
9 months ago
2
Fix header
#189
naik-aakash
closed
9 months ago
0
fix changelog
#188
JaGeo
closed
9 months ago
0
Lecture 1: Introduction to Materials Informatics
#187
JaGeo
closed
9 months ago
1
add POSCAR.lobster support in featurizer
#186
naik-aakash
closed
9 months ago
2
Increase test coverage
#185
naik-aakash
closed
9 months ago
1
Update README.md
#184
naik-aakash
closed
9 months ago
0
Fix BatchSummaryFeaturizer : Featurizer stops working when no bonds are detected for `all` bonds mode
#183
naik-aakash
closed
9 months ago
0
Remove read the docs config
#182
naik-aakash
closed
10 months ago
2
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