OpenFreeEnergy / OpenFreeEnergy/feflow
Speeding up the HTF
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
The HybridTopologyFactory is now a lot faster thanks to @ijpulidos' recent changes https://github.com/OpenFreeEnergy/feflow/pull/61
However we still often face cases where it may take up to a minute to create a hybrid system.
There are likely similar performance improvements to thoses added in #61 and things like using more set operations which could speed things up a lot.
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 reviewing the HybridTopologyFactory and the performance changes in pull request #61. Profile hybrid-system creation to identify remaining bottlenecks, then compare the measured runtime before and after the changes; done means a documented, reproducible improvement in the slow cases.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- performance
- Issue type
- Refactor
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100