OpenFreeEnergy / OpenFreeEnergy/openfe
Use serialized inputs to test the hybrid topology factory
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Rather than doing all this, and being at risk of dealing with flakyness with variabilities in system building, why not just serialize the two end state systems? This is the approach openmmtools does for factory testing, so do we internally for some of the absolute factory things, it would make life a ton easier.
Originally posted by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1695#discussion_r2566582138
Contributor guide
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 hybrid topology factory tests discussed in pull request 1695 and compare their current system-building approach with the serialized-system approach used by openmmtools and existing absolute factory tests. The work is done when the two end-state systems are serialized for testing and the factory tests no longer depend on variable system-building behavior.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing-qa
- Issue type
- Refactor
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100