Comments (4)
JaGeo
commented on June 12, 2024
1
"lobsterout" looks differently. We might need to check that everything works still.
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JaGeo
commented on June 12, 2024
1
Polarization file needs to be added.
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JaGeo
commented on June 12, 2024
First step: we will test if all current functionalities still work. More is planned at the beginning of next year.
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JaGeo
commented on June 12, 2024
- Fixed reading of COBICARs including multicenter bonds
- Make it possible to read polarization files
- Read files related to multicenter bonds
- allow input writing for these properties as well
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Related Issues (20)
- Suggestions for JOSS paper HOT 4
- Add arg that allows to change default cutoff_icohp in BatchStructureGraphs
- Batch featurizer breaks down when gz file for POSCAR does not exist
- Improve help doc-string for create-inputs cli and add example
- Consider improvements to reducing testing time HOT 2
- Update pytest durations file
- `lobsterpy plot-automatic-ia -orbplot` does not work HOT 6
- Lobsterpy does not work if only POSCAR.lobster exists
- Automatic anlysis does not work in cli for spin polarized computations HOT 1
- Orbital contributions should be summed by orbital type HOT 2
- Fatband plots
- Large number of environments break the automatic plot HOT 1
- Plot does not save png correctly
- Code of conduct HOT 2
- Speed up installation
- Tests for multi-center bonding plotting features
- Edge features from LobsterNeighbors
- Reduce warnings raised during calc quality analysis
- import of `typing` causing issues for down stream installs HOT 12
- Developers installation out of date
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