Releases · OpenFreeEnergy/feflow

What's Changed

Initial quick support for pydantic 2 (>=1.10.17) by @ijpulidos in #58

Remove perses references in docs by @ijpulidos in #59

Add ability to defer minimization from SetupUnit to CycleUnit(s) by @dotsdl in #60

Add protein-ligand complex testing by @ijpulidos in #61

add gpu ci by @mikemhenry in #62

Weekly gpu ci by @ijpulidos in #64

Fix GPU CI by @IAlibay in #86

Fix the type hint for the force field settings by @jthorton in #88

Allow multiple mappings by @jthorton in #90

Missing changes for rebranding/migration to OpenFE by @ijpulidos in #97

What's Changed

NEq cycling rebase by @ijpulidos in #4. Rebase what we had in perses into this code base.
Splitting out SetupUnit from SimulationUnit in NonEquilibriumCyclingProtocol by @dotsdl in #3. Useful for alchemicale-fah integration.
Cleaning imports and adding dependencies by @ijpulidos in #10
Migrating HTF object from openfe and writing tests by @ijpulidos in #24
Adding pre-commit-ci by @ijpulidos in #35
added .git-blame-ignore-revs to make git blame better by @mikemhenry in #37
Support version 1.0 for openfe and gufe by @ijpulidos in #38
state needs to include positions, forces, velocities, and energy to be usable by the Folding@Home openmm-core of alchemiscale-fah by @dotsdl in #45
Support for different partial charge assignation methods and charge-changing transformations by @ijpulidos in #49
Protocol as inputs instead of settings by @IAlibay in #53. This makes easier to maintain future changes in the underlying settings models.
Removing unnecessary file left from cookiecutter. by @ijpulidos in #56
Release 0.1.0 by @ijpulidos in #57

Full Changelog: https://github.com/choderalab/feflow/commits/0.1.0