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See: https://github.com/byornski/castep-linter/blob/main/src/castep_linter/tests/allocate_stat_checked.py
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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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Just a list of other linters to look at for inspiration on new rules:
- [castep-linter](https://github.com/byornski/castep-linter/)
- [stylist](https://github.com/MetOffice/stylist/)
- [camfort](…
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0.23.0 just released.
- [x] Make a 0.23 branch of this repo
- [x] Update README.md
- [x] Update version and sites_root in `spacksites/settings/spack_sites.ini`
- [x] Update `spacksites/myriad-utiliti…
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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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How do we make available licensed software ?
Two different use cases are:
- [ ] authorised users have access to the source code. This was investigated by nathan, and can be done using a mirror. Th…
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Phil Hasnip works with CASTEP in the PAX-HPC project and expressed interest in collaborating on benchmarks. We have CASTEP benchmarks in `apps/legacy`, we should bring those up to date, or replace the…
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**Original reporter:** Pablo Gila-Herranz (Via Error Reporter)
**Describe the bug**
Seems like the AbINS program does not properly identify deuterium species for CASTEP phonon calculations, …
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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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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…