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Pull requests: mala-project/mala

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Pull requests list

Use tempfile module for lammps file generation
#563 opened Aug 1, 2024 by timcallow Loading…
1
Improve predictor module
#562 opened Jul 29, 2024 by elcorto Loading…
@elcorto
MALA for 2D materials
#561 opened Jul 26, 2024 by RandomDefaultUser Loading…
2 tasks
Unified error calculation
#560 opened Jul 17, 2024 by nerkulec Loading… v1.3.0 - Into the multi-GPU-verse
5
Adding additional QE.out parsing
#546 opened Jun 11, 2024 by RandomDefaultUser • Draft
2 tasks
v1.3.0 - Into the multi-GPU-verse
DataConverter class: Add reading logic for openPMD and numpy
#530 opened May 31, 2024 by franzpoeschel Loading…
1 of 3 tasks
v1.3.0 - Into the multi-GPU-verse
Implementation of ACE descriptors
#529 opened May 31, 2024 by timcallow • Draft
Quickfixing the ACSD
#513 opened Apr 24, 2024 by RandomDefaultUser • Draft
Multiple GPUs using DataParallel
#484 opened Sep 14, 2023 by nerkulec Loading… v1.3.0 - Into the multi-GPU-verse
5
Implement Atomic forces
#462 opened Jun 17, 2023 by RandomDefaultUser Loading…
2 of 6 tasks
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