pymatgen

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### Python version 3.12.1 ### Pymatgen version 2024.3.1 ### Operating system version _No response_ ### Current behavior Hello Developers, When defying a Structure where the periodicSites have an specific label...

AndresOrtegaGuerrero

adding structure's MP ID to web site structure export files

2

### Feature Requested It would be great if files exported from the web site visualizer export button would indicate what MP ID the structure corresponds to. Right now they seem...

bernstei

### Python version python 3.9.12 ### Pymatgen version 2024.3.1 ### Operating system version Rocky Linux release 8.9 ### Current behavior I know this is related to the VASP error, but...

YunyeongChoi

All the Potentials are not written properly

4

https://github.com/materialsproject/pymatgen/blob/ac8a7e9cd93ba9f7afeaced45dc28af6d4e151d4/pymatgen/io/feff/inputs.py#L927 @matthewcarbone While using the Potentials card to write potential it was found that it did not write all the potentials in the feff.inp file which makes the feff.inp file...

aakhiltayal

### Python version Python 3.10.6 ### Pymatgen version Version: 2024.2.8 ### Operating system version Ubuntu (Windows WSL2) ### Current behavior `Ion.oxi_state_guesses` fails for `Br`, and for `Br2` unless `all_oxi_state_guesses` is...

rkingsbury

CrystalNN bug with atom bonded to its own images

7

### Python version 3.11.2 ### Pymatgen version 2024.6.10 ### Operating system version macOS 14.5 ### Current behavior Take a structure with only one atom per cell, which bonds to its...

fxcoudert

Correcting lll_reduce execution and allow setting ftol for termination searching making heterogeneous interfaces

4

Why setting the two structures the same before finding the mappings between them?

jinlhr542

### Feature Requested So far, there is no systematic method for doing VASP Convergence Testing. So, it would be nice to add this feature to pymatgen. ### Proposed Solution Maybe...

hongyi-zhao

## Summary Follow up #3871: - Enable [Ruff rule family "N"](https://docs.astral.sh/ruff/rules/#pep8-naming-n), fix violation of [NPY002](https://docs.astral.sh/ruff/rules/numpy-legacy-random/) (the use of legacy `np.random`) > NumPy recommends using a dedicated Generator instance rather than...

DanielYang59

## Summary - Improve type annotations and docstring tweaks for `io.lobster.{lobsterenv/outputs}`. - Separate unit tests for lobster inputs and outputs in acc9a1f2706b1ed9471f494d24762f308e75809d. TODOs: - [ ] Wait until both #3873...

DanielYang59