OpenFreeEnergy / OpenFreeEnergy/feflow
Detect when the transformation is the same and output zero as the FE estimate
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- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
Is your feature request related to a problem? Please describe.
We have discussed about the possibility of detecting early if we are dealing with a self-transformation (system transforming onto itself). One possibility is to detect this early when we create the protocol DAG, such that the result objects can be correctly populated and used as if the whole calculation was run.
Describe the solution you'd like
There are two options.
- Detect this in the
.createmethod for each protocol and fill the DAG/Protocol Unit and results objects accordingly - Detect it in some unit and pass it to the other units. This requires all the units to be able to handle such scenario graciously, this one probably requires more work.
Describe alternatives you've considered
Additional context
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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 tracing each protocol's .create method and how the protocol DAG, Protocol Unit, and result objects are constructed. The work is done when a self-transformation is detected and represented as a completed calculation with a zero FE estimate and usable result objects.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100