Katharina Ueltzen

[Enhancement] Sunburst plots of coordination numbers and environments

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Hi, thank you for this amazing repository! I have code for sunburst plots of coordination number and environment distributions within a dataset and was wondering if you are interested in...

## TODO - Starting from LobsterPy's Analysis().chemenv.get_light_structure_environment() (lse from LobsterNeighbors), extract edge-related features (distances, and, if nodes are only cations, cation-anion-cation angles, connectivities, ...). - Add these edge-related features to...

SpaceGroup changes

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## Summary Fixes #3845 , #3861 and #3862 . Includes the following changes in the symmetry module: - The SpaceGroup symbol attribute now refers to its Hermann-Mauguin symbol with underscore...

SpaceGroup object init and string representation issues for space group types with screw axes in non-standard settings

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### Python version 3.10 ### Pymatgen version 2024.5.1 or master ### Operating system version _No response_ ### Current behavior This issue was noticed when working on #3859 and #3861 ....

### Feature Requested References PR #3859 , specifically https://github.com/materialsproject/pymatgen/pull/3859#discussion_r1626142699 A class method `from_space_group()` will be added to the PointGroup class to instantiate point groups that belong to the 32 crystal...

Incorrect SpaceGroup symbol attribute for 16 space group types

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### Python version 3.10 ### Pymatgen version 2024.5.1 or master ### Operating system version _No response_ ### Current behavior output of minimal example: ``` 48 Pnnn1 50 Pban1 59 Pmmn1...

Hi, thanks for the nice package! I have a remark about the `EnsembleMODNetModel` class: the `predict` method always corresponds to the mean of the predictions of the ensemble: https://github.com/ppdebreuck/modnet/blob/e14188d3b8a036bba0a1d9c0a3f538dc58c3cd29/modnet/models/ensemble.py#L178 However,...

`is_subgroup()` modifications in `SpaceGroup` and `PointGroup`

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## Summary Resolves #3937 . ### SpaceGroup - enabled isomorphic group subgroup relationships, added test - Constrained https://github.com/materialsproject/pymatgen/blob/02341828b94a001b4f3cbdae6b24eaeeb0df7d7d/src/pymatgen/symmetry/groups.py#L528 to non-klassengleiche group subgroup relationships so cases like `assert SpaceGroup("Fm-3m").is_subgroup(SpaceGroup("Pm-3m"))` pass, added...

Site property indexing in `SymmetrizedStructure`

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### Python version 3.10 ### Pymatgen version master or 2024.7.18 ### Operating system version Debian GNU/Linux 11 ### Current behavior The current implementation of `__str__` of `SymmetrizedStructure` appends site properties...

### Python version 3.10 ### Pymatgen version master ### Operating system version _No response_ ### Current behavior Hey, two remarks regarding the `is_subgroup` method of `SpaceGroup`: First, the current implementation...