Issues

• Debug slow test

  openforcefield/openff-evaluator#784 · Filter by author mattwthompson opened on Jul 24, 2026

• New filter that behaves with more nuance and can seed properties

  openforcefield/openff-evaluator#762 · Filter by author lilyminium opened on Apr 6, 2026
  

• Tutorial 04 - Optimizing Force Fields Using Partial Charges

  openforcefield/openff-evaluator#715 · Filter by author faranaknejat1991-bot opened on Dec 6, 2025
  4

• Look into uncertainties warning

  openforcefield/openff-evaluator#709 · Filter by author mattwthompson opened on Oct 10, 2025

• Use openff.toolkit.Topology JSON files instead of PDB files

  openforcefield/openff-evaluator#708 · Filter by author mattwthompson opened on Oct 9, 2025
  

• Improve speed of filtering

  openforcefield/openff-evaluator#704 · Filter by author mattwthompson opened on Oct 3, 2025

• Packmol wrapper chokes on amino acids because of MDTraj-written PDB files

  openforcefield/openff-evaluator#699 · Filter by author lilyminium opened on Sep 25, 2025
  8

  

• When equilibrated data is not provided in stored_data to a PreequilibratedSimulation workflow, it triggers error "A protocol with the same id already exists in this workflow"

  openforcefield/openff-evaluator#698 · Filter by author lilyminium opened on Sep 10, 2025
  1

• ComputeDipoleMoments._compute_charge_derivatives incorrectly expects OpenMM units from system_subset

  openforcefield/openff-evaluator#696 · Filter by author Shahriar-Keshvari opened on Aug 31, 2025
  7

• Add tutorial for modifying schema input options

  openforcefield/openff-evaluator#695 · Filter by author lilyminium opened on Aug 28, 2025

• Filter by requiring an element

  openforcefield/openff-evaluator#693 · Filter by author mattwthompson opened on Aug 27, 2025
  1

• "extract_" protocols take a long time relative to simulation

  openforcefield/openff-evaluator#689 · Filter by author lilyminium opened on Aug 5, 2025
  1

• If one protocol fails, there should be an option to stop all of them

  openforcefield/openff-evaluator#688 · Filter by author lilyminium opened on Aug 5, 2025
  2

• SelectDataPointsSchema as an input to CurationWorkflowSchema(component_schemas=[...])?

  openforcefield/openff-evaluator#686 · Filter by author mattwthompson opened on Aug 4, 2025
  3

  

• Validating curation models with "before" breaks CurationWorkflowSchema

  openforcefield/openff-evaluator#683 · Filter by author lilyminium opened on Jul 31, 2025
  3

  

• Cannot work with undefined certainties

  openforcefield/openff-evaluator#674 · Filter by author lilyminium opened on Jun 25, 2025

• Add EquilibrationLayer to Evaluator

  openforcefield/openff-evaluator#668 · Filter by author lilyminium opened on Jun 1, 2025

• Wire up pre-equilibrating simulation layer to heat of vaporization

  openforcefield/openff-evaluator#664 · Filter by author mattwthompson opened on May 30, 2025

• Support pymbar 4

  openforcefield/openff-evaluator#661 · Filter by author mattwthompson opened on May 22, 2025
  1

• Kubernetes classes missing ._started

  openforcefield/openff-evaluator#656 · Filter by author mattwthompson opened on Apr 23, 2025
  1

• Wire up pre-equilibrating simulation layer to dielectric property

  openforcefield/openff-evaluator#648 · Filter by author mattwthompson opened on Apr 7, 2025

• EquilibrationLayer does not always properly short-circuit when equilibrated boxes are already found

  openforcefield/openff-evaluator#645 · Filter by author lilyminium opened on Mar 31, 2025

• Re-visit can_merge band-aid

  openforcefield/openff-evaluator#637 · Filter by author mattwthompson opened on Mar 25, 2025

• Investigate feasibility of turning a DaskKubernetesBackend loose

  openforcefield/openff-evaluator#635 · Filter by author lilyminium opened on Mar 20, 2025

• Add convenience function to write resources_per_worker into a spec

  openforcefield/openff-evaluator#634 · Filter by author lilyminium opened on Mar 20, 2025