Comments (1)
Should this go in gufe docs or in openfe docs? The page we discussed for this is clearly aimed at researcher-users (openfe audience) not developers (gufe audience). OTOH, it is gufe functionality.
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Related Issues (20)
- Bump up default openforcefield version to 2.1
- Docs are a bit hard to read on dark mode HOT 1
- [CI] CONDA CRON FAILURE macos python 3.11 HOT 2
- [CI] CONDA CRON FAILURE macos python 3.10
- [CI] CONDA CRON FAILURE macos python 3.9
- Unpin macos runner
- ProtocolDAG._iterate_dag_order is unstable
- Add tests for PR #265
- [CI] CONDA CRON FAILURE macos-12 python 3.11
- [CI] CONDA CRON FAILURE macos-12 python 3.9
- [CI] CONDA CRON FAILURE macos-12 python 3.10
- Add compression approach to Numpy arrays when passed through JSON encoder
- RDKit `Mol` doesn't preserve atom properties when pickled; impacts `ExplicitMoleculeComponent` and subclasses HOT 2
- Define `AlchemicalArchive` object for use as archival artifact
- [CI] CONDA CRON FAILURE ubuntu-latest python 3.10
- Improve gufe partial charge checks
- Allow for storing & retreiving PDBResidueInfo for SMCs
- user-set partial charge warning HOT 1
- Add concept of `samples` to `Protocol.create`? HOT 2
- Implement settings thermodynamic equality HOT 1
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