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Add an FHI-Aims recipe to reproduce Ceriotti's MAD dataset
enhancement
New feature or request
New feature or request
Status: Open.
#3425
In Quantum-Accelerators/quacc;
·
Andrew-S-Rosen
opened
on Aug 13, 2026
Add an MD recipe for MLIPs
enhancement
New feature or request
New feature or request
high-priority
Status: Open.
#3424
In Quantum-Accelerators/quacc;
·
Andrew-S-Rosen
opened
on Aug 13, 2026
Clarify docstrings for how to call MLIPs
documentation
Improvements or additions to documentation
Improvements or additions to documentation
high-priority
Status: Open.
#3423
In Quantum-Accelerators/quacc;
·
Andrew-S-Rosen
opened
on Aug 13, 2026
Add docs for MLIP compatible DFT recipes
documentation
Improvements or additions to documentation
Improvements or additions to documentation
high-priority
Status: Open.
#3283
In Quantum-Accelerators/quacc;
·
Andrew-S-Rosen
opened
on Jun 17, 2026
Add a agents/claude.md file
enhancement
New feature or request
New feature or request
Status: Open.
#3154
In Quantum-Accelerators/quacc;
·
Andrew-S-Rosen
opened
on Mar 1, 2026
Add support for AiiDA workgraph
enhancement
New feature or request
New feature or request
Status: Open.
Feature
#3006
In Quantum-Accelerators/quacc;
·
Andrew-S-Rosen
opened
on Nov 8, 2025
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
[Proposal]: Better handling of MD-type jobs where a termination may not be a failure
enhancement
New feature or request
New feature or request
Status: Open.
#2408
In Quantum-Accelerators/quacc;
·
tomdemeyere
opened
on Aug 10, 2024
Ensure PARSL_MPI_PREFIX is resolved for all MPI calculators
enhancement
New feature or request
New feature or request
help wanted
Status: Open.
#2203
In Quantum-Accelerators/quacc;
·
Andrew-S-Rosen
opened
on Jun 3, 2024
The function signature when supplying parsl_resource_specification is hacky
housekeeping
Things to tidy up that are otherwise kind of boring
Things to tidy up that are otherwise kind of boring
Status: Open.
#2168
In Quantum-Accelerators/quacc;
·
Andrew-S-Rosen
opened
on May 22, 2024
Parsl: Switch to MPIExecutor in the tutorials for MPI tasks
documentation
Improvements or additions to documentation
Improvements or additions to documentation
help wanted
high-priority
Status: Open.
#2116
In Quantum-Accelerators/quacc;
·
Andrew-S-Rosen
opened
on May 11, 2024
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