Issues

• MolPro 2024 schema change

  MolSSI/QCEngine#510 · Filter by author cgbriggs99 opened on Jun 29, 2026
  1

• Add options to MolPro calculations

  MolSSI/QCEngine#509 · Filter by author cgbriggs99 opened on Jun 29, 2026

• qcengine 0.50.0 rc4 fails to import

  MolSSI/QCEngine#505 · Filter by author susilehtola opened on May 18, 2026

• pydantic v2 / Python 3.14 incompatibility

  MolSSI/QCEngine#481 · Filter by author susilehtola opened on Aug 26, 2025

• OpenMPI build of NWChem is not called correctly

  MolSSI/QCEngine#475 · Filter by author jlheflin opened on Jun 8, 2025
  2

• NWChem Questions

  MolSSI/QCEngine#474 · Filter by author ryanmrichard opened on May 13, 2025
  2

• Update the MACE harness for version 0.3.9+

  MolSSI/QCEngine#464 · Filter by author jthorton opened on Jan 14, 2025

• 2D torsion scan

  MolSSI/QCEngine#439 · Filter by author xiki-tempula opened on Dec 20, 2023
  2

• ESP grid files from psi4.

  MolSSI/QCEngine#434 · Filter by author bismuthadams1 opened on Oct 26, 2023
  2

• Inconsistent number of threads used by the geometry optimizers

  MolSSI/QCEngine#402 · Filter by author q-posev opened on Apr 12, 2023
  5

• handle_output_metadata deletes .extras values if they were returned on a FailedOperation object

  MolSSI/QCEngine#397 · Filter by author coltonbh opened on Feb 4, 2023
  1

• The test qcengine/programs/tests/test_programs.py::test_psi4_task runs forever

  MolSSI/QCEngine#390 · Filter by author yurivict opened on Dec 8, 2022

• qcengine/programs/tests/test_programs.py::test_mopac_task runs for 200+ minutes

  MolSSI/QCEngine#384 · Filter by author yurivict opened on Nov 15, 2022
  1

• 7 tests fail

  MolSSI/QCEngine#377 · Filter by author yurivict opened on Sep 30, 2022
  10

• Multi-step calculations with NWChem

  MolSSI/QCEngine#374 · Filter by author WardLT opened on Jul 26, 2022

• s-dftd3 test refs

  MolSSI/QCEngine#370 · Filter by author loriab opened on Jul 6, 2022

• OpenFF requires chirality centers

  MolSSI/QCEngine#360 · Filter by author awvwgk opened on May 24, 2022

• Bond orders for atomatic systems in OpenFF

  MolSSI/QCEngine#359 · Filter by author awvwgk opened on May 24, 2022
  1

• Capturing NWChem stdout in memory causes OOM problems

  MolSSI/QCEngine#358 · Filter by author WardLT opened on Mar 30, 2022

• Xtb ignores ncores

  MolSSI/QCEngine#355 · Filter by author jthorton opened on Mar 11, 2022
  5

• Separate preprocessing, MPI invocation, and post-processing for codes which use MPI tasks

  Documentation
  MolSSI/QCEngine#336 · Filter by author WardLT opened on Dec 20, 2021
  2

• Add support for PySCF with DM21 functional

  MolSSI/QCEngine#335 · Filter by author jchodera opened on Dec 12, 2021

• Return some information from geometry optimizations that do not converge

  MolSSI/QCEngine#334 · Filter by author WardLT opened on Dec 10, 2021

• Add information needed for restart capability into TaskConfiguration

  MolSSI/QCEngine#331 · Filter by author WardLT opened on Nov 19, 2021

• List out GPUs in system configuration

  MolSSI/QCEngine#329 · Filter by author WardLT opened on Nov 10, 2021