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Our old VM that Smolder runs on is old infrastructure. OSUOSL is trying to migrate all new things onto Supercell.
We need to install Smolder fresh and make sure it is working properly, then we can a…
leto updated
10 years ago
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The save_phonopy() method could not work correctly when multiple species exist. This is because of the supercell created by the code is inconsistent with phonopy's supercell conversion (in which atoms…
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This issue is to discuss some possible improvements for Jastrow radial-cutoff default values. Particularly, in Nexus, J12 defaults to the largest radial cutoff allowed by the supercell in periodic bou…
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I tried to run this for CoC v15.0.3 apk but get following error for node v19.0.0 and 18.12.0:
to_extract_sc contains *.sc with no *_tex.sc files as found in the apk/asstes/sc directory.
runnig on …
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### Email (Optional)
sean.kavanagh.19@ucl.ac.uk
### Version
v2023.9.2
### Which OS(es) are you using?
- [X] MacOS
- [ ] Windows
- [ ] Linux
### What happened?
When using `SpacegroupAnalyzer.get…
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Dilute concentration needs large supercell. However, enum random seems have to start from the smallest supercell, and it accounts duplicates for nconfigs.
Could you give a quick command to enumerat…
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Hi,
I was wondering how complex it would be to include PBCs in the calculation and display of atoms within the cutoff radius for an atom. At least from my perspective, it would be super helpful. Id…
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[2024-03-23 09:44:34.261] [7056] [error] [scwx::qt::map::radar_product_layer] GL Error: 1282, D:\a\supercell-wx\supercell-wx\source\scwx-qt\source\scwx\qt\map\radar_product_layer.cpp: 309
This wasn…
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Hello,
I'm not sure if this is the right place to post this question. If not, please let me know.
I’m relatively new to using phono3py and am interested in calculating third-order force consta…
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1. I think it would be beneficial allow to use non-integer supercell indices, e.g. for a large and/or messy cells where "1 1 1" cell is too small and "2 2 2" is too big.
Also it seem like in case of …