-
### Python version
Python 3.12.7
### Pymatgen version
Version: 2024.10.22
### Operating system version
_No response_
### Current behavior
Consider the following scenario:
1. We have a POSCAR f…
-
I was surprised to see VASP's structure file format not listed in the supported formats. The format is notoriously underspecified but the official reference can be found [here](https://cms.mpi.univie.…
-
> You do not need to put in anything here :)
> Just open the issue by clicking the green "Submit new issue"; within 10-15s, a message instructing you how to upload your files should appear!
-
I'm wondering if it would be possible to enhance the [rotate_elastic_constants](https://github.com/libAtoms/matscipy/blob/8124ddf3acb4729c346a3e1a0b31a6124e0a9877/matscipy/elasticity.py#L358) function…
-
### Python version
Python 3.12.3
### Pymatgen version
2024.10.22
### Operating system version
Ubuntu 22.04 LTS
### Current behavior
assimilate method in apps.borg.hive.SimpleVaspToComputedEntry…
-
I run the following code (from the README example with Si in VASP):
bands = banduppy.BandStructure(code="vasp", spinor=False,
fPOS = f"{read_dir}/POSCAR",
…
-
Hi @lucydot, I've noticed the fully MA structure doesn't seem to be correct. Specifically, the [`POSCAR_160_pristine.vasp`](https://github.com/NU-CEM/MACsPbI3_defects/blob/main/data/Crystal_structures…
-
Dear the developers of dftd4, I thank you very much for your contributions!
**Describe the bug**
For a 700 atom system with a periodic boundary condition, dftd4's gradient evaluation gives segme…
-
For some structure VASP writes inconsistent POTCAR and POSCAR input, because the POSCAR is ordered alphabetically, but the POTCAR is not. I believe this is caused by #943, which removed ordering POTCA…
-
### Bug summary
When configuration converting between `POSCAR` and `lammps/lmp` via `dpdata`, I get a totally different resulted cell structure. Did I make a mistake or it appears to be a bug? please…