pymatgen

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VASP noncollinear Wavecar read error

1

### Python version Python 3.11.7 ### Pymatgen version Version: 2023.11.12 ### Operating system version Red Hat Enterprise Linux 8.8 ### Current behavior similar to #1995 ``` vsh wavecar WAVECAR -k...

wladerer

String representation of Spin enum

1

Should the string representations for `Spin.up`/`Spin.down` be "up" and "down" respectively? https://github.com/materialsproject/pymatgen/blob/ac8a7e9cd93ba9f7afeaced45dc28af6d4e151d4/pymatgen/electronic_structure/core.py#L29-L30 Similar to `OrbitalType`: https://github.com/materialsproject/pymatgen/blob/ac8a7e9cd93ba9f7afeaced45dc28af6d4e151d4/pymatgen/electronic_structure/core.py#L42-L43

R1j1t

### Python version Python 3.10.13 ### Pymatgen version 2023.12.18 ### Operating system version Mint 20 ### Current behavior I wasn't sure where to post this as it triggered when `VasprunXMLValidator`...

fyalcin

Line mode and reciprocal density bug int MPHSEBSSet

2

### Python version python 3.11 ### Pymatgen version 2024.1.27 ### Operating system version _No response_ ### Current behavior In: `mpset = MPHSEBSSet(st, mode="Line",reciprocal_density=100)` Out: Correct list of kpoints In: `mpset...

fraricci

Related to https://github.com/materialsproject/atomate2/pull/587 and https://github.com/materialsproject/emmet/pull/869. Pinging @chiang-yuan in case you want to take this over. The tests are still WIP and I didn't do any real-life robustness testing yet. E.g....

janosh

Add a save parameter for chargemol calculation to select whether save the output files, use "link" rather than "copy" for the input file of chargemol calc, add mpi function to run chargemol.

3

## Revised Content 1. Add `save` parameter to control whether save the output files from `chargemol` calculation 2. Use `link` rather than `copy` for `CHGCAR, POTCAR, ARCCAR0 and ARCCAR2` during...

RedStar-Iron

[WIP] Change MP input sets

5

Follow-up to #3322. - Change `LMAXMIX` to 6 for all MP input sets - Change `LREAL` to `False` for MPRelaxSet and MPScanRelaxSet - add logic to set `EDIFF = min(1e-4,...

matthewkuner

Q-Chem initial_hessian handling

1

Small change to sets.py to better handle initial hessian for new geometry optimizer Still need to add a test to go along with it

samblau

Add F* diagram generator to pymatgen

9

I have written code that takes a list of symmetrized structure objects and generates an f* diagram automatically with the plotly library. ## Checklist - [x] Google format doc strings...

jonathanjdenney

## Summary Major changes: - Fixes a bug updating the charges from POTCAR while reading a vasprun.xml file in the case of a chemical shift calculation - Slight update to...

MichaelWolloch