pymatgen

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### Python version Python 3.9 ### Pymatgen version Version: 2024.4.13 ### Operating system version Ubuntu 20.04 LTS ### Current behavior There appears to be an inconsistency in handling the `ALGO`...

yanghan234

Atom labels in CIF file are silently rewritten by CifWriter

6

### Python version Python 3.11.6 ### Pymatgen version 2024.4.13 ### Operating system version macOS 14.4.1 ### Current behavior This is related to https://github.com/materialsproject/pymatgen/issues/3761 but different. I have upgraded my pymatgen...

fxcoudert

WIP: Adding support for reading vaspwave.h5 in Wavecar and Chgcar class

4

Dear Maintainers, This is my first contribution to `pymatgen`. I am relatively new to opensource and would appreciate your feedback and guidance in improving the added features and this PR....

Shibu778

ValueError:dictionary update sequence element #0 has length 1; 2 is required

2

### Python version python3.9 ### Pymatgen version 2023.12.18 ### Operating system version ubuntu 22.04 LTS ### Current behavior when I install atomate2 and configure pymatgen, and then type pmg config...

yjhao11

### Python version Python 3.9.12 ### Pymatgen version 2023.5.10 ### Operating system version Ubuntu ### Current behavior I have a very limited understanding of the materials side of our project....

misko

Spacegroup P212121 does not give a valid pointgroup

1

### Python version Python 3.9.18 ### Pymatgen version 2024.2.8 ### Operating system version Fedora 38 ### Current behavior Loading the SpaceGroup `P212121` works fine, but the `point_group` symbol it reports...

lopsided

KPOINTS_OPT based one-shot calculation input files generation and the corresponding post-processing.

3

I'm not sure if Pymatgen currently supports [KPOINTS_OPT](https://www.vasp.at/wiki/index.php/KPOINTS_OPT) based one-shot calculation input file generation and the corresponding post-processing. Any tips and comments will be helpful. Regards, Zhao

hongyi-zhao

### Python version 3.10.8 ### Pymatgen version 2024.2.8 ### Operating system version _No response_ ### Current behavior The Ge atoms index 0 and 3 are generated almost on top of...

LindaHung-TRI

### Python version Python 3.9.17 ### Pymatgen version Pymatgen 2024.3.1 ### Operating system version Linux HPC ### Current behavior When using `pymatgen.io.lammps.outputs.parse_lammps_dumps` function to read a dump output, it incorrectly...

kimiaGF

Default settings of `Structure.relax()` fails to synchronize tensor locations (CPU/GPU) on GPU-enabled environments

1

### Python version Python 3.9.18 ### Pymatgen version 2023.12.18 ### Operating system version Ubuntu 22.04.4 LTS ### Current behavior Running the `relax()` method of `pymatgen.core.Structure` object with default settings on...

jsukpark