v1.2.0 - GPU and you
RandomDefaultUser
released this
28 Sep 13:54
·
459 commits
to develop
since this release
New features
- Production-ready inference options
- Full inference (from ionic configuration to observables) on either a single GPU or distributed across multiple CPU (multi-GPU support still in development)
- Access to (volumetric) observables within seconds
- Fast training speeds due to optimal GPU usage
- Training on large data sets through improved lazy-loading functionalitites and data shuffling routines
- Fast hyperparameter optimization through distributed optimizers (optuna) and training-free surrogate metrics (NASWOT/ACSD)
- Easy-to-use interface through single
Parameters
object for reproducibolity and modular design - Internal caching system for intermediate quantities (e.g. DOS, density, band energy) for improved performance
- Experimental features for advanced users:
- MinterPy: Polynomial interpolation based descriptors
- OpenPMD
- OF-DFT-MD interface to create initial configurations for ML based sampling
Change notes:
- Full (serial) GPU inference added
- MALA now operates on FP32
- Added functionality for data shuffling
- Added functionality for cached lazy loading
- Improved GPU usage during training
- Added convencience functions, e.g., for ACSD analysis
- Fixed several bugs across the code
- Overhauled documentation