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Hi Matthew,
Is it possible to use grid values for band structure and DOS calculations in .cell file. I tried in following manner but its not working.
kpoints_mp_grid: 4 4 4
spectral…
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Hello, does the `sumo-bandstats` work with CASTEP?
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Please check these boxes before submitting your issue, thank you!
- [x] aiida-vasp and aiida-core are installed in a virtualenv that is used for nothing else
- [x] if you are installing from the…
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The ASE importer used now fails with most input files.
See e.g. [Si2-bs.cell.txt](https://github.com/giovannipizzi/seekpath/files/1161622/Si2-bs.cell.txt)
that returns
```
Generating castep_ke…
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The ASE importer used now fails with most input files.
See e.g. [Si2-bs.cell.txt](https://github.com/giovannipizzi/seekpath/files/1161622/Si2-bs.cell.txt)
that returns
```
Generating castep_ke…
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Hi Adam,
is it nessarry to first install CASTEP then use CASTEP commands? i tried to execute
sumo-kgen --code castep -p Si2.cell command but got following error.
Traceback (most re…
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When I run dispersion.py to generate a phonon band structure using the following command:
`$ dispersion.py -reorder -grace Si_wall.phonon`
This will generate a different band structure from the band…
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Running `pip check` after installation you get:
```
aiida-castep 1.0.0 has requirement ase=3.0, but you have ase 3.19.1.
```
As confirmed by:
https://github.com/aiidalab/aiidalab/blob/37f58…
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**Submitting author:** @ml-evs (Matthew L Evans)
**Repository:** https://github.com/ml-evs/matador
**Version:** 0.9.9
**Editor:** @jgostick
**Reviewers:** @mkhorton, @srmnitc
**Archive:** 10.5281/…
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Hi Matthew,
I have successfully installed the CASTEP 19.11 (academic license version) and got the executable castep.mpi file. Then, successfully run the simple calculation. Also, added…