Seán Kavanagh
Seán Kavanagh
### Email (Optional) [email protected] ### Version v2023.9.2 ### Which OS(es) are you using? - [X] MacOS - [ ] Windows - [ ] Linux ### What happened? When using `SpacegroupAnalyzer.get_symmetrized_structure()`,...
Hi! Firstly, thanks to the developers for the recent addition of the `pymatgen.io.vasp.optics` module, this is very very useful! 🙌 For large k-point meshes or large numbers of electronic bands,...
Develop
## Summary by CodeRabbit - **New Features** - Added a `verbose` option to various functions for enhanced output detail. - Introduced logic to handle bulk oxidation states in defect analysis....
Currently the loops in `PROCAR` parsing and `spectral_function_from_weight_sets` run over all bands/kpoints in the calculation. In many cases, the bands extend over a very large energy range (e.g. in the...
Similar to issue #42, I think a `--fill-between` CLI option would be a nice addition to the functionality of Galore, where this gives an output XPS plot with a semi-transparent...
I think CLI options `--no-total` (to hide the solid black line of the total XPS spectrum) and `--legend-cutoff` options as available with `sumo-dosplot` would be nice additions to the functionality...
Hi! Thanks for creating such a useful package! The current code `ModeMap` scripts all work with python 3, with current versions of `matplotlib`/`numpy` etc, except for `ModeMap_PolyFit.py` due to a...
Hi! This is a really useful and well put-together package! 🙌 Excited to see how it develops! I was trying to run this with CdTe, in the same way as...
## Description This PR implements stratified metrics for NequIP. The user can now set the `stratify` parameter in `metrics_components`, as either (1) `X%_range` in which case the errors are stratified...
Just noticed that the docstring for `zero-energy` in `sumo-dosplot` was incorrect (duplication of `zero-line` which has different behaviour), so just a small update