OpenFreeEnergy / OpenFreeEnergy/openfe
Improve resume system checks
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Is your feature request related to a problem? Please describe.
In #1914 the system force checks performed when trying to restart a simulation were relaxed to warnings from errors. It would be great if we could make the check strict again and raise an error while accounting for small differences in force parameters due to machine precision, one option would be to normalise the parameters in each force, rounding to say 6 sigfigs, before making and comparing the hash of the system.
Describe the solution you'd like
Describe alternatives you've considered
Additional context
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 reading issue #1914 and tracing the restart path where system checks were changed from errors to warnings, then inspect how force parameters are hashed and compared. The work is done when restart checks are strict again while small machine-precision differences do not cause a mismatch.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100