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Documentation on how to best exploit parallelism in CASTEP. Including:
- Available parallelism (g-vector, k-point, band, farm, etc.)
- Meaning of key terms
- Use cases for each
- OMP and MPI…
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The existing recipe covers CASTEP 19.1.1.rc2 and 21.11.
I have added the checksum for 23.1.1 in [repos/dev/packages/castep/package.py](https://github.com/UCL-ARC/hpc-spack/blob/0.22/repos/dev/pack…
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http://www.castep.org/CASTEP/CASTEP
Requested for Young.
**Note**: CASTEP doesn't appear to be in Spack.
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Going through the Optados tutorial (https://github.com/castep-docs/castep-docs/pull/121) there were several results that couldn't be replicated - this was all using identical files as provided
DOS …
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In the the v3.23 release ASE has changed how the file-based calculators are interfaced. In general, that means there's less to do in `wfl` as users can provide an [ase configuration file](https://wiki…
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### Background
The application of first-principles electronic band structure methods to the study of disordered alloys and solid solutions requires some approximation for the treatment of the alloy d…
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- [ ] benchmark wrt to exisiting TextParser
- [ ] write interface
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See pages here
https://github.com/DBJochym/castep-docs/tree/workshop/docs/workshop/optados
- [ ] dos and pdos. I think these should be added to the tutorials section under: Bands and Dos. "Plottin…
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https://github.com/aplowman/castep-parse/blob/678e9770c3e84f6e6f6d0e87c394124b39c6cbc4/castep_parse/readers.py#L862
It seems that if the version finding fails, the whole reader fails. This is becau…
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Hej.
I am writing a custom pyiron parser based on @jan-janssen's quantum expresso parser notebook. I managed to create my `job_class`:
```
pr.create_job_class(
class_name="CASTEPJob",
w…