ISISNeutronMuon / ISISNeutronMuon/MDMC

dlpoly: check units

Open
#926 0 comments 0 reactions 0 assignees View on GitHub
DL_POLY Interface P3
Dominant language
Python
Stars
4
Forks
0
Avg merge
2d 4h
Merged PRs (30d)
5

Description

go through the [dlpoly_engine](https://github.com/MDMCproject/MDMCv0.2_pilot/blob/master/MDMC/MD/engine_facades/dlpoly_engine.py) script to check that all the units are correct. this includes:
- the unit `System` is correct: https://github.com/MDMCproject/MDMCv0.2_pilot/blob/735bd97c6622f1b1d8d0fac752bd608587c3f185/MDMC/MD/engine_facades/dlpoly_engine.py#L1127
- methods are correctly decorated with units, e.g.: https://github.com/MDMCproject/MDMCv0.2_pilot/blob/735bd97c6622f1b1d8d0fac752bd608587c3f185/MDMC/MD/engine_facades/dlpoly_engine.py#L145
- units in docstrings are consistent with those being used
- the units correctly propagate to the dlpoly-py control object and output

Contributor guide

No contributing guide indexed for this repository

Research direction

Start with MDMC/MD/engine_facades/dlpoly_engine.py, checking the System unit near line 1127 and the unit-decorated methods near line 145. Review the script's docstrings and trace how units propagate to the dlpoly-py control object and output. Done means the units are correct and consistent across these locations.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
backend
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
42/100

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