pymatgen

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Add python 3.12 to officially supported versions and test it in CI

1

unknown if all upstream packages have 3.12 support by now. potential issues expected for `pytorch` and `spglib` https://github.com/materialsproject/atomate2/pull/768#issuecomment-1988198169.

janosh

POTCAR setting problem

1

### Python version Python 3.12.0 ### Pymatgen version 2024.3.1 ### Operating system version Windows ### Current behavior I have already downloaded the POTCAR into D:\DFT\POTCAR\origin and the folder contents is...

lihaojie87

Add support for parsing orbital moments from OUTCAR

7

## Summary Major changes: - Add support for parsing orbital moments from OUTCAR - Update the magnetization parsing test to check orbital moments from `OUTCAR.NiO_SOC.gz`. ## Todos I opened this...

oashour

I am not sure if the current implementation of the [`CoherentInterfaceBuilder`](https://github.com/materialsproject/pymatgen/blob/daa0bb01477321828aa324c9ce9d07383db778e1/pymatgen/analysis/interfaces/coherent_interfaces.py#L23) class takes into account the deduplication problem of equivalent structures. See [here](https://github.com/materialsproject/pymatgen/issues/3612) for the related discussion. Regards, Zhao

hongyi-zhao

Inconsistency in oriented_unit_cell when generating (001)/(010)/(100) surface

1

### Bug description When I generated the slab of TiNb(010) surface, I have found that the thickness of the slab (`6.95Å`) is smaller than `min_slab_size`, although `primitive=False` has been applied....

hezhengda

I try to generate the monolayer MoS2 from the bulk as follows: ```python from pymatgen.core.structure import Structure from pymatgen.core.surface import SlabGenerator from pymatgen.io.vasp import Poscar # Load the MoS2 structure...

hongyi-zhao

Add support for vaspout.h5, improvements to potcar handling

5

## Summary The vaspout.h5 file appears to be a replacement for / supplement to the vasprun.xml file, and has been available in certain VASP versions >= 6. This PR aims...

esoteric-ephemera

[Feature Request]: Vasprun.xml needs to be updated to be compatible vasp > 6.3

6

### Problem The new vasp allows to provide KPOINTS_OPT so that a non-self-consistent run will be done automatically after self-consisten run on KPOINTS file. This is the new feature starting...

Jeff-oakley

Add a CI run that only tests non-optional deps (optimistically)

1

Hopefully all tests have been written in such a way that they will be skipped if the underlying required package is not found... this would hopefully catch issues like #3645...

ml-evs

Should we let the `StructureMatcher` method work at the affine space group classification level instead of the crystallographic space group classification level?

5

See my following testing: ```python $ python ./pymatgenStructureMatcher.py 5/POSCAR 6/POSCAR -s0.53 -l 0.01 -a5 Structures are similar: True Transformation Information: (array([[ 1, 0, 0], [ 0, -1, 0], [ 0,...

hongyi-zhao