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Dear OCP team!
I have recently tried to redo some of your **VASP** calculations with different bulks. I have succeeded to create around 80 random structures, that are important for our research and…
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The single atom catalyst FeN4 is loaded in the beautiful atoms.
enclosed please find the my FeN4.vasp
[FeN4.zip](https://github.com/beautiful-atoms/beautiful-atoms/files/14203551/FeN4.zip)
file.…
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VASP/INCAR add default INCAR tag generator based on VASP version. This seems to be quite complicated for two reasons: 1. There're too many INCAR tags; 2. The default value of one tag may depends on an…
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Dear, Shanka,
I am a beginner of JDFTX. In the process of continuing to learn and use JDFTX, I have encountered some doubts again. I am looking forward to your help.
**1. Is this correct understan…
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### Python version
3.10+
### Pymatgen version
2024.2.8
### Operating system version
_No response_
### Current behavior
Currently, when Pymatgen searches for a pseudopotential, it …
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### Python version
3.9+
### Pymatgen version
2024.3.1
### Operating system version
_No response_
### Current behavior
The `Vasprun` parser is not properly parsing the METAGGA flag…
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Dear all developers or users:
Nonrad is a very powerful code. However, as I am a beginner with nonrad, I had some problems repeating the developer's tutorial.
As a rookie I have tried to repeat …
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**Submitting author:** @IonRepo (Claudio Cazorla)
**Repository:** https://github.com/IonRepo/IonDiff
**Branch with paper.md** (empty if default branch): main
**Version:** 1.6
**Editor:** @rkurchin
**R…
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**Describe the bug**
Including a custom CHGNet model when doing PhononFlow (locally) with CHGNETRelaxMaker and CHGNetStaticMaker results in an error
```
(from monty.json)
689 return…
badw updated
4 months ago
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### Environment
- **Covalent version**: 0.234.0rc0
- **Covalent-Slurm plugin version**: 0.18.0
- **Python version**: 3.10.13
- **Operating system**: Ubuntu
### What is happening?
Speci…