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pydantic v2 / Python 3.14 incompatibility

Status: Open.

#481 In MolSSI/QCEngine;

· susilehtola opened on Aug 26, 2025

OpenMPI build of NWChem is not called correctly

Status: Open.

#475 In MolSSI/QCEngine;

· jlheflin opened on Jun 8, 2025

NWChem Questions

Status: Open.

#474 In MolSSI/QCEngine;

· ryanmrichard opened on May 13, 2025

Update the MACE harness for version 0.3.9+

Status: Open.

#464 In MolSSI/QCEngine;

· jthorton opened on Jan 14, 2025

2D torsion scan

Status: Open.

#439 In MolSSI/QCEngine;

· xiki-tempula opened on Dec 20, 2023

ESP grid files from psi4.

Status: Open.

#434 In MolSSI/QCEngine;

· bismuthadams1 opened on Oct 26, 2023

Inconsistent number of threads used by the geometry optimizers

Status: Open.

#402 In MolSSI/QCEngine;

· q-posev opened on Apr 12, 2023

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

Status: Open.

#397 In MolSSI/QCEngine;

· coltonbh opened on Feb 4, 2023

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

Status: Open.

#390 In MolSSI/QCEngine;

· yurivict opened on Dec 8, 2022

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

Status: Open.

#384 In MolSSI/QCEngine;

· yurivict opened on Nov 15, 2022

7 tests fail

Status: Open.

#377 In MolSSI/QCEngine;

· yurivict opened on Sep 30, 2022

Multi-step calculations with NWChem

Status: Open.

#374 In MolSSI/QCEngine;

· WardLT opened on Jul 26, 2022