pymatgen

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This PR updates pymatgen to support np 2.0. As of now, tests pass on most systems except for some binary incompatibility issues. This PR should be merged only when all...

shyuep

Adapt LobsterSets to latest potcars

3

### Feature Requested Make the LobsterSets available to the latest Potcars ### Proposed Solution Adapt the Lobstersets and create a new yaml file for optimal bas functions. ### Relevant Information...

JaGeo

@cached_class decorator prevents class methods of Compatibility objects from being used in multiprocessing as they can't be pickled

2

The use of this decorator leads to the error message: ```python self = def _return_or_raise(self): try: if self.status == TASK_ERROR: > raise self._result E AttributeError: Can't pickle local object 'cached_class.._decorated'...

CompRhys

build against NPY2

1

## Summary Major changes: - fix 1: Build against NPY2 instead of NPY1. This will support both NPY1 and NPY2. See https://numpy.org/devdocs/dev/depending_on_numpy.html#numpy-2-0-specific-advice. - fix 2: Replace `np.int_t` (missing in NPY2)...

njzjz

This PR implements the `PROCAR` parsing functionality from [`easyunfold`](https://smtg-bham.github.io/easyunfold/) discussed in #3722; namely the ability to parse `PROCAR`s from spin-orbit coupling (SOC) VASP calculations (i.e. with `LSORBIT = True`), and...

kavanase

ValueError: Missing basis information for POTCAR symbol: Cd_GW. Please provide the basis manually.

3

I tried to create the input files using [this example](https://github.com/JaGeo/LobsterPy/tree/main/examples/Create_inputs_example) for vasp and lobster via lobsterpy as follows, but failed: ```python $ cat create_and_test_potcar.py from pymatgen.io.vasp.inputs import Potcar, PotcarSingle import...

hongyi-zhao

Add VASP setting for the dftd4 vdW functional.

2

### Feature Requested VASP has implemented support for [dftd4](https://github.com/dftd4/dftd4#building-vasp-with-support-for-d4), as stated on [VASP wiki](https://www.vasp.at/wiki/index.php/DFT-D4). On the other hand, pymatgen still doesn't support dftd4, as shown [here](https://github.com/materialsproject/pymatgen/blob/master/pymatgen/io/vasp/vdW_parameters.yaml). So, I think it...

hongyi-zhao

Update `FermiDos.get_doping()` to be more robust

4

`FermiDos.get_doping` performs an integral over the density of states with the Fermi Dirac occupations to determine the carrier concentrations. However, it starts the conduction band integral (`cb_integral`) from `self.idx_cbm` and...

kavanase

Revert to `pytorch` installation with `uv` in CI

6

## Summary ### Revert to install `torch` with `uv` Also link to #4063, **`pip install torch` is taking up 70% of the total dep install time** Revert to `pytorch` installation...

DanielYang59

Add OPTIMADE adapter

1

## Summary This PR adds a converter between the `pymatgen.core.Structure` object and an OPTIMADE structure resource, migrated primarily out of https://github.com/Materials-Consortia/optimade-python-tools/blob/master/optimade/adapters/structures/pymatgen.py with the aim to remove it from our library....

ml-evs