ISISNeutronMuon / ISISNeutronMuon/MDANSE

[ENHANCEMENT] Implement infrared spectrum calculation for bulk systems

Open
#650 2 comments 0 reactions 0 assignees View on GitHub
enhancement framework new calculation
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

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