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### Email (Optional)
_No response_
### Version
v0.3.8
### Which OS(es) are you using?
- [ ] MacOS
- [ ] Windows
- [X] Linux
### What happened?
I am trying to json data and get the structures, e…
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Dear Admin,
I am using irrep-1.9.1 with banduppy to unfold the band structure from VASP WAVECAR file. However, I am encountering a few issues:
1. The unfolding process is significantly slower co…
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### Details about the quacc environment
- **quacc version**: 0.10.0
- **Python version**: 3.10.14
- **VASP version**: 5.4.4
### What is the issue?
When running VASP with Custodian, Cust…
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According to the description [here](https://jageo.github.io/LobsterPy/tutorial/commandlineinterface.html#creating-input-files):
> For example if Cd element has two basis sets, aka, `4d 5s` and `4d …
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Hello, developers,I'm using workflow and I'm having problems with some of the units.
When using the generic calculation method (wfl.calculators.generic calculate) in the workflow with the ASE calcula…
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### Code snippet
_No response_
### What happened?
In the following block of code, if VASP updates the number of bands automatically and it's > 2x the number of electrons, Custodian will kill …
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Dear atomate2 Development Team,
I try to revise the `maker` attribute of a job after it has been created according to the documentation [here](https://materialsproject.github.io/atomate2/user/codes…
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### Summary
Running aimd (vasp) in the init step of DP-GEN gives an error with the message IndexError: list index out of range.
### DP-GEN Version
dpgen:0.12.0
### Platform, Python Version, etc
_…
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Dear developers,
I started using the Wannier Berri code to compute AHC for one system, and the results were different when using the Wannier90 and Wberri codes. I am not sure but I think the issue is…
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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",
…