Issues

• Ensure .backwards works with new thermo code

  openforcefield/tyff#199 · Filter by author mattwthompson opened on Oct 15, 2026 · MVP
  

• Get energy.predict working with new thermo code

  openforcefield/tyff#198 · Filter by author mattwthompson opened on Oct 15, 2026 · MVP
  

• Add/update thermo.predict

  openforcefield/tyff#197 · Filter by author mattwthompson opened on Oct 15, 2026 · MVP
  

• Store mapping between physical properties and compute jobs in SimulationWorkflow

  openforcefield/tyff#194 · Filter by author mattwthompson opened on Oct 15, 2026

• energy.predict fails for force fields with virtual sites

  openforcefield/tyff#192 · Filter by author fjclark opened on Oct 15, 2026

• Do not have two map_smiles functions

  openforcefield/tyff#191 · Filter by author mattwthompson opened on Oct 14, 2026

• create_dataset maps SMILES as a side effect

  openforcefield/tyff#189 · Filter by author mattwthompson opened on Oct 13, 2026

• Get "swap molecule order" test working

  openforcefield/tyff#187 · Filter by author mattwthompson opened on Oct 12, 2026
  1

• Make id in sample data not random

  openforcefield/tyff#185 · Filter by author mattwthompson opened on Oct 7, 2026

• Inconsistent type annotation in TensorVSites.keys

  bug
  openforcefield/tyff#180 · Filter by author mattwthompson opened on Oct 1, 2026 · Phase II
  

• Add tests with GPU runners

  openforcefield/tyff#176 · Filter by author mattwthompson opened on Sep 28, 2026 · Phase II
  

• Phase 1 MVP

  openforcefield/tyff#171 · Filter by author mattwthompson opened on Sep 25, 2026 · MVP
  

• Serialize TensorSystem

  openforcefield/tyff#169 · Filter by author mattwthompson opened on Sep 24, 2026
  

• Virtual sites in tyff.TensorForceField -> openff.toolkit.ForceField

  openforcefield/tyff#167 · Filter by author mattwthompson opened on Sep 24, 2026 · Phase II

• Run Horton's dim-smee script

  openforcefield/tyff#159 · Filter by author mattwthompson opened on Sep 22, 2026 · MVP
  

• Ensure job submission is asynchronous

  openforcefield/tyff#152 · Filter by author mattwthompson opened on Sep 21, 2026 · MVP
  

• Move from NNPOps to MLIPOps

  openforcefield/tyff#153 · Filter by author mattwthompson opened on Sep 11, 2026
  2

• Run fit with Adams optimizer, across SLURM distributed compute, co-optimised with energies and forces

  openforcefield/tyff#148 · Filter by author lilyminium opened on Sep 11, 2026 · MVP
  1

  

• Document how to manage Parsl-based compute

  openforcefield/tyff#150 · Filter by author lilyminium opened on Sep 11, 2026 · MVP
  

• Deduplicate box planning

  openforcefield/tyff#149 · Filter by author lilyminium opened on Sep 11, 2026
  

• Validate smee+descent integration

  openforcefield/tyff#147 · Filter by author lilyminium opened on Sep 11, 2026 · MVP
  

• Validation checks in file classes

  openforcefield/tyff#127 · Filter by author mattwthompson opened on Aug 6, 2026

• Add job registry

  openforcefield/tyff#126 · Filter by author mattwthompson opened on Aug 5, 2026

• Document what files should be in job directories and when

  openforcefield/tyff#119 · Filter by author mattwthompson opened on Jul 29, 2026

• Add equilibration detection

  openforcefield/tyff#112 · Filter by author mattwthompson opened on Jul 21, 2026 · Phase II