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### Bug description
Hi,
Im trying to run a simple pytorch lightning model training on mnist data using the pytorch CLI (with yaml config) as a slurm job.
### How to reproduce the bug
Im starti…
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### Your Name
Kamal Choudhary
### Your Email
kamal.choudhary@nist.gov
### Website for notebook
https://github.com/JARVIS-Materials-Design/jarvis-tools-notebooks
### Description
**JARVIS-Tools-n…
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First, sorry for asking really basic questions about DFTK and DFT. I am super thankful for any help, and I'd understand if you'd prefer to just close the issue and let me figure it out on my own.
I…
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I'm triying to perform the spin dependent calculation of WSe2. I use gpaw-tools 21.12.0 and the recent one 22.3.0. nothing changed. The program ended prematurely. However, when I'm using gpaw 21.6.0 i…
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I'll try again later today in case it's just a connectivity hiccup upstream; if I get the same error message again then maybe it will be worth digging through the stack trace.
Trace:
```
Waiting …
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I'm not really requesting as much as offering to write a converter from GPAW orbitals to QMCPACK. I'm anticipating some usability benefits (e.g. native and versatile python bindings) and potential new…
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> If you notice an issue on arjuna, please first search the existing issues and ensure
> that it has not been reported. If you notice a similar example, please comment on that issue.
>
> Instructio…
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The following code explains what is happening.
```
from pysph.base.utils import get_particle_array_wcsph as gpaw
import numpy as np
x = np.arange(0,1,0.1)
y = np.copy(x)
fluid = gpaw(x=x, y=…
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Hi
I'm trying to use this module for the first time and while installing and testing I got this 'ImportError: No module named matplotlib' error message. Is there a way to bypass this without installi…
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Sorry it's an MPIE problem, but LAMMPS doesn't seem to be able to find the shared library for the interactive job:
```python
libmpi.so.40: cannot open shared object file: No such file or directory…