ISISNeutronMuon / ISISNeutronMuon/MDMC
allow Simulation.run to specify the path to the executable to be used
Open
DL_POLY Interface
enhancement
P3
- Dominant language
- Python
- Stars
- 4
- Forks
- 0
- Avg merge
- 2d 4h
- Merged PRs (30d)
- 5
Description
The `Simulation` objects should allow the specification of the path to the executable to be used for the specified molecular dynamics engine. This executable should then be accounted for in `MDEngine.run`.
This is at the moment specific to DL_POLY but other MD engines might or might not require this too, so it should be optional in general and non-optional if DL_POLY is used as the MD engine.
Contributor guide
No contributing guide indexed for this repository
Assessment
This issue has not been assessed yet.