0.1.0

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

New Contributors

• @ijpulidos made their first contribution in #4
• @dotsdl made their first contribution in #3
• @mikemhenry made their first contribution in #37
• @pre-commit-ci made their first contribution in #43

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