pymatgen

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## Summary - Improve types and docstring cleanups for (follow up of #3873): - `electronic_structure.core` - `electronic_structure.dos` - Nest private `classmethod` (which should not be `classmethod` but `staticmethod`) `get_transformation_matrix` inside...

DanielYang59

Add electronic structure methods for Species

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## Summary Replacing #3851 , this PR implements `electronic_structure`, `full_electronic_structure`, and `valence` methods for `Species`. Major changes: - Electronic configurations of ions is added to `periodic_table.json`. Instead of a single...

rkingsbury

Build up customized pourbaix entries

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### Feature Requested I am not sure if such feature is already existing. Can someone create a new entry for ions for building pourbaix diagram? According to https://journals.aps.org/prb/pdf/10.1103/PhysRevB.85.235438, one just...

Jeff-oakley

Improve types for `electronic_structure.{bandstructure/cohp}`

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## Summary - Improve type annotations and docstring for `electronic_structure` - [x] `bandstructure` - [x] `cohp` - Replace unnecessary single-item list extend with `append` in 8e252388e718415140142a69605896342a5e16c3 [for performance](https://stackoverflow.com/questions/725782/in-python-what-is-the-difference-between-append-and) > [!CAUTION]...

DanielYang59

https://github.com/materialsproject/pymatgen/blob/d77f77697c7298fd0596e3aa55689709445bdf0e/src/pymatgen/core/trajectory.py#L51

matthewkuner

updates: - [github.com/pre-commit/mirrors-mypy: v1.10.0 → v1.10.1](https://github.com/pre-commit/mirrors-mypy/compare/v1.10.0...v1.10.1) - [github.com/adamchainz/blacken-docs: 1.16.0 → 1.18.0](https://github.com/adamchainz/blacken-docs/compare/1.16.0...1.18.0) - [github.com/RobertCraigie/pyright-python: v1.1.366 → v1.1.369](https://github.com/RobertCraigie/pyright-python/compare/v1.1.366...v1.1.369)

pre-commit-ci[bot]

How it deals with spins is not through magmoms, but FHI-aims uses magmoms exclusively ## Summary Modifying FHI-aims inputs to work with the magnetism workflows in atomate2 ## Todos If...

tpurcell90

## Summary - modularize the keep redundant spaces code, and fix the algorithm which previously didn't get rid of all the redundant spaces. ## Checklist - [x] Google format doc...

CompRhys

Add VASP setting for the dftd4 vdW functional.

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Add VASP setting for the dftd4 vdW functional, as discussed in https://github.com/materialsproject/pymatgen/issues/3889.

hongyi-zhao

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...

kaueltzen