Open Free Energy

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Published November 2, 2023 | Version v3.0.0
Software Open

OpenFreeEnergy/Lomap: v3.0.0 - Added gufe bindings

Authors/Creators

  • 1. Cresset
  • 2. University of Edinburgh
  • 3. The Open Molecular Software Foundation
  • 4. @choderalab & @OpenFreeEnergy
  • 5. Open Molecular Software Foundation
  • 6. University of California, Irvine
  • 7. @openforcefield
  • 8. ASAP / OMSF
  • 9. OpenBioSim
  • 10. OpenEye Scientific

Description

Highlights

  • The API for GraphGen has been reworked from accepting a DBMol object to instead accepting multiple parameters
  • If you are programmatically using Lomap you might need to pin to the 2.x series of releases.
  • Adds bindings for gufe API components. Allows interoperable use of Lomap in other free energy tooling.

What's Changed

  • Add gufe Bindings to Lomap package by @richardjgowers in https://github.com/OpenFreeEnergy/Lomap/pull/29
  • Improve CI by @mikemhenry in https://github.com/OpenFreeEnergy/Lomap/pull/30
  • Update CI.yaml by @richardjgowers in https://github.com/OpenFreeEnergy/Lomap/pull/31
  • Enforce single fragment from MCS by @richardjgowers in https://github.com/OpenFreeEnergy/Lomap/pull/33
  • Switch to OFE theme and remove redundant CSS by @Yoshanuikabundi in https://github.com/OpenFreeEnergy/Lomap/pull/34
  • add duecredit by @richardjgowers in https://github.com/OpenFreeEnergy/Lomap/pull/36

New Contributors

  • @Yoshanuikabundi made their first contribution in https://github.com/OpenFreeEnergy/Lomap/pull/34

Full Changelog: https://github.com/OpenFreeEnergy/Lomap/compare/v2.3.0...v3.0.0

Files

OpenFreeEnergy/Lomap-v3.0.0.zip

Files (241.0 kB)

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Additional details

Related works

Is supplement to
Software: https://github.com/OpenFreeEnergy/Lomap/tree/v3.0.0 (URL)

Software

Repository URL
https://github.com/OpenFreeEnergy/Lomap