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Hello everyone 😃 ,
I wanted to know if there is a possibility to delete all (VASP) files automatically when rerunning a job?
For now, when I want to rerun a VASP job, I have to manually delete …
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Dear pangchg,
We recently installed VASP 6.3.2 along with the VASPsol++ and CP-VASP version 2 patches. After applying the patches, the main.F and reader.F files in the src/ directory were updated a…
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I'm trying to calc…
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### Summary
Is it possible to train only the total virial instead of components of the virial tensor?
### Detailed Description
When I use vasp to perform molecular dynamics simulation, I use OUTCAR…
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I am currently working with CP-VASP, specifically the version associated with VASPsol++, and have encountered an issue that I need some help with. We have successfully applied the CP-VASP patch to VAS…
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Please check these boxes before submitting your issue, thank you!
- [x] aiida-vasp and aiida-core are installed in a virtualenv that is used for nothing else
- [x] if you are installing from the…
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### Python version
PYthon 3.12.5
### Pymatgen version
2024.8.9
### Operating system version
CentOS 7.6
### Current behavior
in pymatgen/io/vasp/output.py
`get_band_structure_from_vasp_multi…
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### 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…
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Dear all,
I hope this message finds you well. I am reaching out to discuss some issues I’ve encountered while performing calculations with CP-VASP version 1, particularly for systems that require a…
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Hello, when I use NMC and MP, I get RuntimeError: The number of scaling factors must be 1 or 3.
Please tell me how should I solve this problem，thanks
kk154 updated
2 weeks ago