mala-project mala issues

mala-project / mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

https://mala-project.github.io/mala/

BSD 3-Clause "New" or "Revised" License

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issues

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`Network.__new__`'s required `params` argument breaks torch compatibility

#577 elcorto opened 2 weeks ago
0
LDOS default units inconsitency

#576 timcallow opened 1 month ago
0
SpiPy's simps() is deprecated

#575 pcagas opened 1 month ago
0
Align LDOS vectors to a reference

#574 timcallow opened 1 month ago
2
Monitor observables every `N` epochs

#573 elcorto opened 1 month ago
0
`during_training_metric` used as validation loss

#572 elcorto opened 1 month ago
0
`use_fast_tensor_data_set` breaks `during_training_metric`

#571 elcorto opened 1 month ago
0
Flexible snapshot number for data shuffling

#570 timcallow opened 1 month ago
0
pre-commit: don't fix python version

#569 elcorto opened 1 month ago
0
Don't fix Python version in `.pre-commit-config.yaml`

#568 elcorto opened 1 month ago
0
Make activation applied to the output layer optional

#567 elcorto opened 1 month ago
2
API inconsistencies when saving and loading model snapshots

#566 elcorto opened 1 month ago
0
Update install documentation for test data version control

#565 dytnvgl opened 1 month ago
0
Shuffling can cause (tiny) information loss

#564 timcallow opened 2 months ago
0
Use tempfile module for lammps file generation

#563 timcallow opened 2 months ago
2
Improve predictor module

#562 elcorto opened 2 months ago
0
MALA for 2D materials

#561 RandomDefaultUser opened 2 months ago
0
Unified error calculation

#560 nerkulec opened 2 months ago
0
Problem building QE (total energy module)

#559 elect86 opened 2 months ago
5
Condition-based display of Conda environment diffs:

#558 DanielKotik closed 3 months ago
0
Improve CI

#557 DanielKotik closed 3 months ago
0
Only build docker image when build context changed compared to `develop` branch

#556 DanielKotik opened 3 months ago
0
Reavaluate GitHub artifacts versus cache

#555 DanielKotik opened 3 months ago
0
Add a Dockerfile linter

#554 DanielKotik opened 3 months ago
0
Document `parameters.descriptor.use_atomic_density_energy_formula`

#553 elcorto opened 3 months ago
0
doc: link to GPU usage docs from lammps install section

#552 elcorto closed 3 months ago
1
Crash when using GPU in descriptor calculation

#551 elcorto closed 3 months ago
6
Update CI to use BuildKit as docker builder

#550 DanielKotik opened 3 months ago
0
Update mirror-to-casus.yml

#549 DanielKotik closed 3 months ago
0
Use legacy builder to build Docker image

#548 DanielKotik closed 3 months ago
0
Enhance diff output of Conda environments

#547 DanielKotik closed 3 months ago
0
Adding additional QE.out parsing

#546 RandomDefaultUser opened 3 months ago
0
Delete caches after pushes to `develop`, `master` etc.

#545 DanielKotik opened 3 months ago
0
Remove caches after pushes to develop/master (+tags)

#544 DanielKotik closed 3 months ago
0
This fixes Node.js 16 deprecation warnings in cpu-tests.yml

#543 DanielKotik closed 3 months ago
0
Use RODARE api instead of hard coded URL:

#542 DanielKotik closed 3 months ago
0
Fix CI installation of openPMD-api

#541 franzpoeschel closed 3 months ago
1
openPMD I/O: fix parallel flushing

#540 franzpoeschel closed 3 months ago
0
Allow CI runs for normal PRs, but avoid runs for draft PRs

#539 DanielKotik closed 3 months ago
0
Revert "Restrict usage of cache to PRs:"

#538 DanielKotik closed 4 months ago
0
Improve CI with regards to data repo updates

#537 DanielKotik closed 3 months ago
3
Make OpenPMD consistent

#536 RandomDefaultUser closed 3 months ago
1
Remove potentially obsolete step in CI CPU test workflow

#535 DanielKotik closed 3 months ago
1
Added RODARE download

#534 RandomDefaultUser closed 4 months ago
2
Restrict usage of cache to PRs:

#533 DanielKotik closed 4 months ago
0
Grant cleanup cache workflow triggered by PRs access to secrets

#532 DanielKotik closed 4 months ago
0
Clean up caches to stay within GH's storage limit

#531 DanielKotik closed 4 months ago
0
DataConverter class: Add reading logic for openPMD and numpy

#530 franzpoeschel opened 4 months ago
0
Implementation of ACE descriptors

#529 timcallow opened 4 months ago
0
Clean up cache entires after successfull merge of PR

#528 DanielKotik closed 3 months ago
2