Related Issues (20)
- Review zenodo authors
- CI fails with latest matplotlib
- 4-point water models fail with RBFE Protocol HOT 2
- `PersesAtomMapper` combined with minimal redundant networks can yield more than one edge/mapping connecting two ligands in a `LigandNetwork` HOT 5
- Gather should support result.json.gz HOT 1
- Questions about softcore potential for vdW and electrostatic interactions HOT 1
- Checkpoint restoration HOT 3
- Apparent convergence issues
- CI faiing with new OMMForceFields release
- Add conda canary
- Remove openmmforcefields 13 gaff test code branches
- `openfe.analysis.plotting.plot_2D_rmsd` does not work for fewer than 5 states
- Mypy fails
- Add support for GPU runners
- 2D RMSD plots are unreadable at high replica counts HOT 2
- 2D RMSD plots leave empty axes when state count is non-divisible by 4
- Cron CI is failing due to timeout
- Add setting indicating simulation is a vacuum state
- Check Network test
- Konnektor - Integration
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