OpenFreeEnergy / OpenFreeEnergy/feflow
Add systems, components and mapping validation when creating a protocol
Open
@ijpulidos is already working on this.
Since Oct 29, 2024.
enhancement
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
Similarly to what has been done in the repex protocol in OpenFE, we should add some sanity checks and validation when creating the protocols. Additionally to the mentioned ones we should also add a mapping validation to check the components are the expected ones (related to https://github.com/OpenFreeEnergy/gufe/issues/333)
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