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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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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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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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Line 81 of io/castep.py is
`lengths_and_angles = lattice_abc[1:]`
This causes an error, I think the correct line is
`lengths_and_angles = lattice_abc`
This is the section of code which reads a l…
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When doing a fine phonon bandstructure calculation (specifying the path and then doing continuations with increasingly small PHONON_FINE_KPOINT_PATH_SPACING), there is a slightly weird behaviour with …
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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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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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Hello,
I am attempting to create a GAP potential for silicon and carbon. I have installed the QUIP library with the architecture linux_x86_64_gfortran. For the training of the GAP I am using the fo…
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- [ ] benchmark wrt to exisiting TextParser
- [ ] write interface
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- [ ] Introduction refers to castep.org for tutorials
- [ ] Integration of the bibliographies
- [ ] Add external tools to the tools page (e.g. PDielec)
- [ ] Add subsection electron-phonon coupling…