ISISNeutronMuon / ISISNeutronMuon/MDMC
Add error checking to LAMMPS kspace solver setting
- Dominant language
- Python
- Stars
- 4
- Forks
- 0
- Avg merge
- 2d 4h
- Merged PRs (30d)
- 5
Description
**Is your feature request related to a problem? Please describe.**
When LAMMPS throws errors with the Python interface, it always results in a fatal error. To minimise the frequency of this happening, it is preferable to prevent these errors from happening by preventing simulations setups which will result in errors being submitted to LAMMPS. One example of this is if a kspace_style should have been declared for the pair_style (e.g. for a long pair_style) but has been omitted.
**Describe the solution you'd like**
If LAMMPSEngine._set_space_solver does not set a kspace solver, determine if the pair_styles that have been set require one. If they do then raise an error.
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