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documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#678 In mala-project/mala;

· elcorto opened on Jul 29, 2025

Tester doesn't support "band_energy_full", "total_energy_full", "number_of_electrons"

bugSomething isn't workingSomething isn't working

Status: Open.

#676 In mala-project/mala;

· elcorto opened on Jul 1, 2025

Is gh action <code>mirror-to-casus</code> needed?

CI/CDPipelinesPipelines

Status: Open.

#675 In mala-project/mala;

· elcorto opened on Jun 19, 2025

Merge ACE descriptor LAMMPS code back into the main repo

critical

Status: Open.

#642 In mala-project/mala;

· RandomDefaultUser opened on Feb 28, 2025

·  

v1.5.0 - May the Forces be with you

Add ACE descriptors to hyperparameter optimization

enhancementNew feature or requestNew feature or request

important

Status: Open.

#641 In mala-project/mala;

· RandomDefaultUser opened on Feb 28, 2025

·  

v1.5.0 - May the Forces be with you

Add tests for descriptor calculations that check against older versions

CI/CDPipelinesPipelines

not critical

Status: Open.

#640 In mala-project/mala;

· RandomDefaultUser opened on Feb 28, 2025

·  

v2.0.0 - MALA is dead, long live MALA

Implement on-the-fly descriptor calculation with DDP

enhancementNew feature or requestNew feature or request

not critical

Status: Open.

#631 In mala-project/mala;

· RandomDefaultUser opened on Jan 14, 2025

·  

v1.5.0 - May the Forces be with you

Overhaul API - functional interface

api

enhancementNew feature or requestNew feature or request

important

Status: Open.

#627 In mala-project/mala;

· RandomDefaultUser opened on Dec 6, 2024

·  

v2.0.0 - MALA is dead, long live MALA

Implement interface to Aiida

data

enhancementNew feature or requestNew feature or request

important

Status: Open.

#626 In mala-project/mala;

· RandomDefaultUser opened on Dec 6, 2024

·  

v2.0.0 - MALA is dead, long live MALA

Overhaul ML interface

api

code quality

enhancementNew feature or requestNew feature or request

important

Status: Open.

#625 In mala-project/mala;

· RandomDefaultUser opened on Dec 6, 2024

·  

v2.0.0 - MALA is dead, long live MALA

Replace QE-TEM with python/LAMMPS depedency

important

install

Status: Open.

#624 In mala-project/mala;

· RandomDefaultUser opened on Dec 6, 2024

·  

v2.0.0 - MALA is dead, long live MALA

Look into scalability issue in <code>_forward_entire_snapshot</code>

bugSomething isn't workingSomething isn't working

important

Status: Open.

#618 In mala-project/mala;

· RandomDefaultUser opened on Nov 29, 2024

·  

v1.5.0 - May the Forces be with you