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37 Open 260 Closed
37 Open 260 Closed
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Issues list

Merge ACE descriptor LAMMPS code back into the main repo critical
#642 opened Feb 28, 2025 by RandomDefaultUser v1.4.0 - May the Forces be with you
@RandomDefaultUser
Add ACE descriptors to hyperparameter optimization enhancement New feature or request important
#641 opened Feb 28, 2025 by RandomDefaultUser v1.4.0 - May the Forces be with you
@RandomDefaultUser
Add tests for descriptor calculations that check against older versions CI/CD Pipelines not critical
#640 opened Feb 28, 2025 by RandomDefaultUser v2.0.0 - MALA is dead, long live MALA
@RandomDefaultUser
ASE warning message
#639 opened Feb 26, 2025 by acangi
Rename and document validation-related settings
#636 opened Feb 5, 2025 by elcorto v1.3.1 - Healthy Fixations
2
Implement on-the-fly descriptor calculation with DDP enhancement New feature or request not critical
#631 opened Jan 14, 2025 by RandomDefaultUser v1.4.0 - May the Forces be with you
@RandomDefaultUser
Overhaul API - functional interface api enhancement New feature or request important
#627 opened Dec 6, 2024 by RandomDefaultUser v2.0.0 - MALA is dead, long live MALA
Implement interface to Aiida data enhancement New feature or request important
#626 opened Dec 6, 2024 by RandomDefaultUser v2.0.0 - MALA is dead, long live MALA
@pcagas
Overhaul ML interface api code quality enhancement New feature or request important
#625 opened Dec 6, 2024 by RandomDefaultUser v2.0.0 - MALA is dead, long live MALA
@nerkulec
Replace QE-TEM with python/LAMMPS depedency important install
#624 opened Dec 6, 2024 by RandomDefaultUser v2.0.0 - MALA is dead, long live MALA
@RandomDefaultUser
"Delete" conda from MALA CI/CD Pipelines documentation Improvements or additions to documentation enhancement New feature or request
#623 opened Dec 5, 2024 by RandomDefaultUser v1.3.1 - Healthy Fixations
Look into scalability issue in _forward_entire_snapshot bug Something isn't working important
#618 opened Nov 29, 2024 by RandomDefaultUser v1.3.1 - Healthy Fixations
Update python version important
#615 opened Nov 28, 2024 by RandomDefaultUser v1.3.1 - Healthy Fixations
@RandomDefaultUser
Make DataScaler loading and saving .json based enhancement New feature or request not critical
#612 opened Nov 22, 2024 by RandomDefaultUser v1.3.1 - Healthy Fixations
Use codecov to report test coverage
#599 opened Oct 28, 2024 by timcallow v1.4.0 - May the Forces be with you
2
Implement LDOS alignment for OpenPMD enhancement New feature or request not critical
#578 opened Oct 7, 2024 by RandomDefaultUser v1.3.1 - Healthy Fixations
@franzpoeschel
1
Network.__new__'s required params argument breaks torch compatibility
#577 opened Sep 18, 2024 by elcorto v1.3.1 - Healthy Fixations
Make activation applied to the output layer optional enhancement New feature or request needs discussion
#567 opened Aug 13, 2024 by elcorto v1.3.1 - Healthy Fixations
2
Problem building QE (total energy module) external libs install
#559 opened Jul 12, 2024 by elect86 v1.3.1 - Healthy Fixations
5
Only build docker image when build context changed compared to develop branch CI/CD Pipelines
#556 opened Jul 2, 2024 by DanielKotik v1.4.0 - May the Forces be with you
@DanielKotik
Reavaluate GitHub artifacts versus cache CI/CD Pipelines
#555 opened Jul 2, 2024 by DanielKotik v1.4.0 - May the Forces be with you
@DanielKotik
Add a Dockerfile linter CI/CD Pipelines
#554 opened Jul 2, 2024 by DanielKotik v1.4.0 - May the Forces be with you
@DanielKotik
Update CI to use BuildKit as docker builder CI/CD Pipelines
#550 opened Jun 13, 2024 by DanielKotik v1.4.0 - May the Forces be with you
@DanielKotik
Delete caches after pushes to develop, master etc. CI/CD Pipelines not critical
#545 opened Jun 11, 2024 by DanielKotik v1.4.0 - May the Forces be with you
@DanielKotik
Optuna resume workflow overhaul
#515 opened May 30, 2024 by elcorto v1.3.1 - Healthy Fixations
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