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The copy_files keyword argument does not work with Runner().run_neb

bugSomething isn't workingSomething isn't working

Status: Open.

#2617 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Jan 10, 2025

Espresso cell relaxation test is failing

bugSomething isn't workingSomething isn't working

Status: Open.

#2593 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Dec 30, 2024

Allow customizable post-processing parameters and improve results accessibility for phonopy flows

Status: Open.

#2510 In Quantum-Accelerators/quacc;

· tomdemeyere opened on Oct 23, 2024

Failed in redecorating ESPRESSO_PARALLEL_CMD with jobflow

Status: Open.

#2501 In Quantum-Accelerators/quacc;

· yw-fang opened on Oct 17, 2024

Remove hacked Prefect functions to upstream Prefect

Status: Open.

#2473 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Sep 19, 2024

Long import times

enhancementNew feature or requestNew feature or request

good-first-issue

help wanted

Status: Open.

#2437 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Aug 20, 2024

Add support for more foundation models

enhancementNew feature or requestNew feature or request

good-first-issue

Status: Open.

#2429 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Aug 17, 2024

Meta-issue on Parsl functionalities with QuAcc

Status: Open.

#2419 In Quantum-Accelerators/quacc;

· tomdemeyere opened on Aug 13, 2024

[Proposal] store a unique hash to identify calculations

enhancementNew feature or requestNew feature or request

Status: Open.

#2409 In Quantum-Accelerators/quacc;

· tomdemeyere opened on Aug 10, 2024

[Proposal]: Better handling of MD-type jobs where a termination may not be a failure

enhancementNew feature or requestNew feature or request

Status: Open.

#2408 In Quantum-Accelerators/quacc;

· tomdemeyere opened on Aug 10, 2024

Add support for HarmonicThermo thermo treatment in TBLite's frequency calculation

enhancementNew feature or requestNew feature or request

Status: Open.

#2371 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Jul 29, 2024

Quasi_irc_job which nests jobs should be removed in favor of perturbation-based quasi irc

NewtonNet

Q-Chem

Status: Open.

#2324 In Quantum-Accelerators/quacc;

· samblau opened on Jul 2, 2024