Issues

• GeometricProcedure accepts non-finite and non-positive optimization controls

  openforcefield/openff-qcsubmit#403 · Filter by author swf1996120 opened on Oct 30, 2026

• Constraint models accept non-finite values

  openforcefield/openff-qcsubmit#402 · Filter by author swf1996120 opened on Oct 30, 2026

• driver attribute in dataset instead of spec

  openforcefield/openff-qcsubmit#372 · Filter by author jaclark5 opened on Mar 25, 2026

• Submissions tests are flaky

  openforcefield/openff-qcsubmit#369 · Filter by author mattwthompson opened on Feb 10, 2026
  

• pkg_resources imported but not declared as a dependency

  bugdependencies
  openforcefield/openff-qcsubmit#366 · Filter by author mattwthompson opened on Feb 10, 2026
  2

  

• Interface with QCPortal dataset keyword change compute_tag and compute_priority

  openforcefield/openff-qcsubmit#345 · Filter by author jaclark5 opened on Jun 10, 2025
  6

• Chain filters smarter, or cache to_records

  openforcefield/openff-qcsubmit#335 · Filter by author lilyminium opened on Apr 15, 2025

• Sporadic CI failures

  openforcefield/openff-qcsubmit#326 · Filter by author mattwthompson opened on Feb 11, 2025
  1

  

• Fix sphinx warnings

  openforcefield/openff-qcsubmit#325 · Filter by author mattwthompson opened on Feb 11, 2025

• Docs not updated for QCFractal 0.50+

  openforcefield/openff-qcsubmit#323 · Filter by author mattwthompson opened on Feb 11, 2025

• Update examples to not need plotly 5 downpin

  openforcefield/openff-qcsubmit#322 · Filter by author j-wags opened on Feb 11, 2025

• QCSubmit discussion on necessity of InChI and other keys

  openforcefield/openff-qcsubmit#357 · Filter by author lilyminium opened on Feb 4, 2025
  2

• OptimizationDataset doesn't inherit GeometricProcedure from OptimizationDatasetFactory

  openforcefield/openff-qcsubmit#312 · Filter by author amcisaac opened on Jan 30, 2025
  2

• Make create_basic_dataset reuse the CMILES from an OptimizationDataset (if present) to avoid issues where cheminformatics toolkit behavior has changed

  openforcefield/openff-qcsubmit#310 · Filter by author ntBre opened on Dec 16, 2024

• Update to use Pydantic v2 API

  openforcefield/openff-qcsubmit#305 · Filter by author mattwthompson opened on Nov 5, 2024

• Messagepack file storage format

  openforcefield/openff-qcsubmit#302 · Filter by author jthorton opened on Oct 11, 2024
  1

• Not all records being found for Hessian Dataset when converting from Optimization Dataset

  openforcefield/openff-qcsubmit#297 · Filter by author amcisaac opened on Oct 2, 2024
  6

• store_wavefunction not propagated

  bugupstream
  openforcefield/openff-qcsubmit#244 · Filter by author lilyminium opened on Dec 1, 2023
  5

• Filtering persistent cache

  openforcefield/openff-qcsubmit#227 · Filter by author jthorton opened on Aug 3, 2023

• GeometricProcedure.get_optimzation_keywords is misspelled

  openforcefield/openff-qcsubmit#222 · Filter by author ntBre opened on Jul 19, 2023
  5

• Add progress bars/tqdm-ify filters and other dataset operations

  openforcefield/openff-qcsubmit#221 · Filter by author mattwthompson opened on Jul 17, 2023
  1

• Switch to using QCElemental Molecule.identifiers for CMILES and friends?

  openforcefield/openff-qcsubmit#199 · Filter by author dotsdl opened on May 20, 2022
  1

• Export results to HDF5

  openforcefield/openff-qcsubmit#197 · Filter by author jthorton opened on Apr 14, 2022
  1

• Support skipping deduplication with dataset factories

  openforcefield/openff-qcsubmit#179 · Filter by author chapincavender opened on Nov 24, 2021

• Implicit CMILES

  openforcefield/openff-qcsubmit#166 · Filter by author jthorton opened on Sep 24, 2021