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### Data Type Requested
User Surveys
### Data Source Type
Medallia
### Date Range Start
06-01-2024
### Date Range End
06-30-2024
### Product Name(s)
Sitewide Content, Accessibility, and Infor…
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When making an instance of MagneticStructureEnumerator, there is an error with the SpacegroupAnalyzer in determining space group number of structures enumerated using EnumerateStructureTransformation.…
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Please check these boxes before submitting your issue, thank you!
- [check ] aiida-vasp and aiida-core are installed in a virtualenv that is used for nothing else
- [check] if you are installing…
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**Describe the bug**
I ran around 1200 calculations of 160 atom cells and 3 of the calculations converged successfully but then fizzled due to the size of the result. the resulting objects were betw…
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Configuration - conda-installed flux
on slurm I can just run:
`srun --mpi=pmi2 --pty flux start {{command}}`
to get flux to see all nodes
Is there any equivalent command for a PBSPro queue…
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### Background
Elasticity is one of the fundamental properties of alloys. Calculating various elastic constants bases on the elastic constant matrix.
ABACUS cannot calculate elastic constants matrix…
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@macstein
I am running some tests of optimizing the crystals with the SO3 descriptor. However, the speed does not scale very well when the number of atoms increases. I suspect that the current numba…
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**I will ad a number of issues seen from Review by tomorrow. There are just minor issues.**
In this issue, I used `doped` to parse my old calculations (trying to use doped to get degeneracy factors…
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Dear dftd4 Team,
I am planning to use Vasp for a series of computational projects in my research and am interested in integrating dftd4 for dispersion correction. According to [the documentation](h…
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Hello,
I have been attempting to calculate SOAP descriptors for a large system=polycrystal (around 700k atoms), focusing on approximately 100k specific atoms. However, when I choose `l_max > 9`, I …