Refactor
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- Dominant language
- Python
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Description
The code needs to be refactored and tested properly (see #16).
1. Maybe just update to higher MDA version? Or do this at the end of the refactor when testing is up.
2. The ClusterEnsemble class is much too big:
Refactor calculation of rgyr and inertia tensor to somewhere else.
Potentially condensed_ions as well.
3. Set up new testing for all methods and important options.
4. Make unwrap work with parts of a molecule when we got 'Atom' as 'search_in'.
5. Check and document of what we calculate rgyr etc. when we do 'Atom' in 'serach_in' for 'cluster_analysis'
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by reading issue #16 and locating the ClusterEnsemble class and its current tests. Break down the requested work into calculation refactoring, coverage for methods and options, partial-molecule unwrap behavior with Atom as search_in, and documentation of rgyr and inertia calculations; done means each scope has an agreed implementation and tests.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Refactor
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100