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I have the feeling that in may occasions it would be nice to have some useful POSCAR-transformation operations done in a way that is more transparent than what VESTA allows. This would definitely lowe…
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hello， When I tried to reproduce your results, I found that the datasets were all processed. I would like to know the original dataset type, such as poscar， cif...
thanks
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Besides the file upload area, it would be nice if POSCAR and CIF files could be copy-pasted into a [text area](https://developer.mozilla.org/en-US/docs/Web/HTML/Element/textarea).
![Screen Shot 202…
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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…
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Lightshow throws out a confusing error message (see below) about missing POSCAR file, when the absorber element user specified was not part of the system. The error message could be more accurate.
…
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### Python version
3.11.4
### Pymatgen version
2023.12.18
### Operating system version
Rocky Linux 9.2
### Current behavior
The cif file of the crystal YUTYOC is recognized as the P/6mmm space …
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The test suite currently in place for `tleedmlib.files.poscar` is a bit scarce. Current coverage is only 75%
```bash
python -m coverage run -m tests/files/test_poscar.py
python -m coverage html
…
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version: 2.4.7
Noticed something very weird with the attached POSCAR.
```
from pymatgen.core import Structure
from doped.generation import DefectsGenerator
structure = Structure.from_file(…
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The scenario is that normally the parent ingredient finishes, then gives its structure to the child ingredient.
However, if there is some error, and then the child directory is "blanked" out by the us…
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pretrained.py calls following :
g, lg = Graph.atom_dgl_multigraph(
atoms,
cutoff=float(cutoff),
max_neighbors=max_neighbors,
)
This uses the default value of use_c…