OpenFreeEnergy / OpenFreeEnergy/openfe_analysis
Parallelization of RMSD analyses
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 2
- PR merge metrics
- No merged PRs in 30d
Description
We're currently setting _analysis_algorithm_is_parallelizable=False. We should look into parallelism.
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 locating the RMSD analysis entry point and the _analysis_algorithm_is_parallelizable setting. Read how analyses are currently scheduled and identify the constraints that make RMSD non-parallelizable. Done means parallel execution is supported for RMSD analyses and its behavior is verified by appropriate tests.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data, performance
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100