All pull requests

Pull requests

• [WIP] network-wide validation

  #854·atravitz opened Nov 2, 2026Contributor·3 tasks·

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  1

  1

  

• [WIP] prototype ResultsNetwork

  #853·atravitz opened Oct 30, 2026Contributor·3 tasks·

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• Adding a partial charge property to SMCs

  #851·IAlibay opened Oct 27, 2026Member·3 tasks done·

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  1

  3

  

• adjust autodoc settings

  #849·atravitz opened Oct 26, 2026Contributor·2 of 3 tasks·

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  1

  

• update docs to use pydantic>=2.13

  #846·atravitz opened Oct 8, 2026Contributor·2 of 3 tasks·

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  1

  

• [DNM] add py.typed

  #823·atravitz opened Aug 6, 2026Contributor·2 of 3 tasks·

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  1

  

• Warehouse/fix shared storage

  #780·atravitz opened Apr 10, 2026Contributor·2/2·2 tasks·

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  · v2.0
  1

  

• Epic: context & storage

  #753·atravitz opened Feb 27, 2026Contributor·1/2·2 tasks·

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  · v2.0
  6

  

• [DNM] try to vendor bits of openmm code to drop full openmm dependency

  #740·atravitz opened Feb 16, 2026Contributor·2 tasks·

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  1

  2

• [DNM] add immutability test to mixin

  #724·atravitz opened Feb 6, 2026Contributor·2 tasks·

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  · v2.0
  3

• [dnm] modifications needed restoring runs and showing compound SMILES

  #717·jandom opened Jan 26, 2026·1 of 2 tasks·

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  1

• [WIP] Move ligand atom mapper from openfe to gufe

  #693·atravitz opened Dec 12, 2025Contributor·2 tasks·

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  2

  

• [WIP] Handle hex36 indices

  #663·hannahbaumann opened Oct 23, 2025Contributor·1 of 2 tasks·

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  12

• use autosummary templates

  #604·atravitz opened Aug 21, 2025Contributor·

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  1

  

• Proposal for adding get_convergence method to ProtocolResult

  #599·dotsdl opened Aug 9, 2025Member·

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  2

• add test to make sure the charge of a residue matches openmm

  #537·mikemhenry opened Apr 24, 2025Contributor·2 tasks·

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  · 1.14.0
  3

  

• [DNM] Prototype using pablo to load pdb files

  #503·jthorton opened Mar 7, 2025Contributor·2 tasks·

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  1

  

• [WIP] - Fe setup structure alchemical network planning

  #364·RiesBen opened Oct 17, 2024Contributor·

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  1

• gufe: Network Planning Stage - make this part ready for new methods.

  enhancement
  #346·RiesBen opened Sep 11, 2024Contributor·

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  · v2.0
  2

  25

  

• fixes issue #274

  #282·richardjgowers opened Feb 1, 2024Contributor·

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  1

• Update solventcomponent to encompass all composition properties

  #262·IAlibay opened Dec 27, 2023Member·

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  · v2.0
  1

  11

• Adding multiMapping plots

  enhancement
  #237·RiesBen opened Sep 15, 2023Contributor·

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  1

  12

  

• [WIP] Use PDBInf

  #135·richardjgowers opened Feb 22, 2023Contributor·

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  1