ISISNeutronMuon / ISISNeutronMuon/MDANSE
[ENHANCEMENT] Implement infrared spectrum calculation for bulk systems
- Dominant language
- Python
- Stars
- 29
- Forks
- 8
- Avg merge
- 2d 12h
- Merged PRs (30d)
- 9
Description
**Is your feature request related to a problem? Please describe.**
At the moment MDANSE can calculate an infrared spectrum by considering dipole moments of individual molecules. There is no equivalent implementation for trajectories where molecules are not defined.
**Describe the solution you'd like**
An alternative setting and corresponding calculation needs to be added to the code to allow the calculation of infrared spectra for bulk systems.
**Describe alternatives you've considered**
N/A
**Additional context**
Correctness of the results will need to be verified.
Contributor guide
No contributing guide indexed for this repository
Research direction
Start by locating the existing infrared-spectrum calculation that uses dipole moments of individual molecules, then trace how trajectory settings and calculations are exposed. Define the bulk-system alternative and identify how its results can be verified for correctness; the issue names no files or tests.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100