Search results

Add support for AiiDA workgraph

enhancementNew feature or requestNew feature or request

help wanted

high-priority

Status: Open.

Feature

#3006 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Nov 8, 2025

Update foundation models in a clear way

enhancementNew feature or requestNew feature or request

high-priority

Status: Open.

#2780 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Apr 30, 2025

FHI Aims Support

enhancementNew feature or requestNew feature or request

Status: Open.

#2705 In Quantum-Accelerators/quacc;

· BCAyers2000 opened on Mar 14, 2025

[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 <code>HarmonicThermo</code> 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

Ensure <code>PARSL_MPI_PREFIX</code> is resolved for all MPI calculators

enhancementNew feature or requestNew feature or request

help wanted

Status: Open.

#2203 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Jun 3, 2024

Proposal: add xml reader for espresso

enhancementNew feature or requestNew feature or request

Espresso

Status: Open.

#1614 In Quantum-Accelerators/quacc;

· tomdemeyere opened on Jan 24, 2024

Espresso: long-term wishlist

enhancementNew feature or requestNew feature or request

Espresso

Status: Open.

#1499 In Quantum-Accelerators/quacc;

· tomdemeyere opened on Jan 9, 2024

Parse and store the full trajectory for an "internal" relaxation when using the <code>summarize_run</code> schema

enhancementNew feature or requestNew feature or request

Status: Open.

#1451 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Jan 1, 2024

Allow for the use of <code>@flow</code>s with Jobflow

enhancementNew feature or requestNew feature or request

Status: Open.

#1061 In Quantum-Accelerators/quacc;

· Andrew-S-Rosen opened on Oct 11, 2023