feflow - 0.1.3 - gufe compatibility update

This release adds support for gufe >= 1.3.0

• Support for gufe >=1.3.0. Defining Settings class in NonEquilibriumCyclingProtocol (https://github.com/OpenFreeEnergy/feflow/pull/115).

Autogenerated Changelog

• Fix espaloma_charge by @mikemhenry in https://github.com/OpenFreeEnergy/feflow/pull/111
• ci: update to the new start and stop actions by @ethanholz in https://github.com/OpenFreeEnergy/feflow/pull/112
• bump disk space for gpu runner by @mikemhenry in https://github.com/OpenFreeEnergy/feflow/pull/116
• Support for gufe 1.3. Adding settng class attribute to protocol by @ijpulidos in https://github.com/OpenFreeEnergy/feflow/pull/115
• Update changelog for v0.1.3 release by @IAlibay in https://github.com/OpenFreeEnergy/feflow/pull/118

New Contributors

• @ethanholz made their first contribution in https://github.com/OpenFreeEnergy/feflow/pull/112

Full Changelog: https://github.com/OpenFreeEnergy/feflow/compare/0.1.2...0.1.3

- Python
Published by mikemhenry 11 months ago

feflow - 0.1.2

Release supporting recent versions of upstream dependencies, especifically openfe and pymbar packages.

What's Changed

• Support recent openfe and pymbar versions by @ijpulidos in https://github.com/OpenFreeEnergy/feflow/pull/109

Full Changelog: https://github.com/OpenFreeEnergy/feflow/compare/0.1.1...0.1.2

- Python
Published by ijpulidos about 1 year ago

feflow - 0.1.1

What's Changed

• Initial quick support for pydantic 2 (>=1.10.17) by @ijpulidos in https://github.com/OpenFreeEnergy/feflow/pull/58
• Remove perses references in docs by @ijpulidos in https://github.com/OpenFreeEnergy/feflow/pull/59
• Add ability to defer minimization from SetupUnit to CycleUnit(s) by @dotsdl in https://github.com/OpenFreeEnergy/feflow/pull/60
• Add protein-ligand complex testing by @ijpulidos in https://github.com/OpenFreeEnergy/feflow/pull/61
• add gpu ci by @mikemhenry in https://github.com/OpenFreeEnergy/feflow/pull/62
• Weekly gpu ci by @ijpulidos in https://github.com/OpenFreeEnergy/feflow/pull/64
• Fix GPU CI by @IAlibay in https://github.com/OpenFreeEnergy/feflow/pull/86
• Fix the type hint for the force field settings by @jthorton in https://github.com/OpenFreeEnergy/feflow/pull/88
• Allow multiple mappings by @jthorton in https://github.com/OpenFreeEnergy/feflow/pull/90
• Missing changes for rebranding/migration to OpenFE by @ijpulidos in https://github.com/OpenFreeEnergy/feflow/pull/97

New Contributors

• @jthorton made their first contribution in https://github.com/OpenFreeEnergy/feflow/pull/88

Full Changelog: https://github.com/OpenFreeEnergy/feflow/compare/0.1.0...0.1.1

- Python
Published by ijpulidos over 1 year ago

feflow - 0.1.0

What's Changed

• NEq cycling rebase by @ijpulidos in https://github.com/choderalab/feflow/pull/4. Rebase what we had in perses into this code base.
• Splitting out SetupUnit from SimulationUnit in NonEquilibriumCyclingProtocol by @dotsdl in https://github.com/choderalab/feflow/pull/3. Useful for alchemicale-fah integration.
• Cleaning imports and adding dependencies by @ijpulidos in https://github.com/choderalab/feflow/pull/10
• Migrating HTF object from openfe and writing tests by @ijpulidos in https://github.com/choderalab/feflow/pull/24
• Adding pre-commit-ci by @ijpulidos in https://github.com/choderalab/feflow/pull/35
• added .git-blame-ignore-revs to make git blame better by @mikemhenry in https://github.com/choderalab/feflow/pull/37
• Support version 1.0 for openfe and gufe by @ijpulidos in https://github.com/choderalab/feflow/pull/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 https://github.com/choderalab/feflow/pull/45
• Support for different partial charge assignation methods and charge-changing transformations by @ijpulidos in https://github.com/choderalab/feflow/pull/49
• Protocol as inputs instead of settings by @IAlibay in https://github.com/choderalab/feflow/pull/53. This makes easier to maintain future changes in the underlying settings models.
• Removing unnecessary file left from cookiecutter. by @ijpulidos in https://github.com/choderalab/feflow/pull/56
• Release 0.1.0 by @ijpulidos in https://github.com/choderalab/feflow/pull/57

New Contributors

• @ijpulidos made their first contribution in https://github.com/choderalab/feflow/pull/4
• @dotsdl made their first contribution in https://github.com/choderalab/feflow/pull/3
• @mikemhenry made their first contribution in https://github.com/choderalab/feflow/pull/37
• @pre-commit-ci made their first contribution in https://github.com/choderalab/feflow/pull/43

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

- Python
Published by ijpulidos over 1 year ago