New features

Multi-GPU inference: Models can now make predictions on an arbitrary number of GPUs
Multi-GPU training: Models can now be trained on an arbitrary number of GPUs
MALA now works with 2D materials, i.e., any system which is only periodic in two dimensions
Bispectrum descriptor calculation now possible in python
- This is route is significantly slower than LAMMPS, but can be helpful for developers who want to test the entire MALA modeling workflow without installing LAMMPS
Logging for network training has been overhauled and now allows for the logging of multiple metrics
(EXPERIMENTAL) Implementation of a mutual information based metric to replace/complement the ACSD
(EXPERIMENTAL) Implementation of a class for LDOS alignment to a reference energy value; this can be useful for models across multiple mass densities

Changes to API/user experience

New parallelization parameters available:
- use_lammps - enable/disable LAMMPS (enabled by default, recommended for optimal performance, will automatically be disabled if no LAMMPS is found on the machine)
- use_atomic_density_formula - enable the use of total energy evaluation based on a Gaussian representation (enabled if LAMMPS and GPU are enabled, recommended for optimal performance, details can be found in our paper on size transfer)
- use_ddp - enable/disable DDP, i.e., Pytorch's distributed training scheme (disabled by default)
Multiple LAMMPS/QE calculations can now be run in one directory
- Prior to this version, doing so would lead to problems due to the file based nature of these interfaces
- This allows for multiple simultaneous inferences in the same folder
Class SNAP and all associated options are deprecated, use Bispectrum and associated options instead
Default units for reading from .cube files are now set to units commonly used within Quantum ESPRESSO, this should make it easier to avoid inconsistencies in data sampling
ASE calculator MALA now reads models with load_run() instead of load_model which is more consistent with the rest of MALA
Error reporting with the Tester class has been improved, all errors and energy values reported there are now consistently given in meV/atom
MALA calculators (LDOS, density, DOS) now also read energy contributions and forces from Quantum ESPRESSO output files, these can be accessed via properties

Updated various performance/accessibility issues of CI/CD
Fixed compatability with newer Optuna versions
Added missing docstrings
Fixed shuffling interface, arbitrary numbers of shuffled snapshots can now be created without loss of information
Fixed inconsistency of density dimensions when using directly from cube file
Fixed error when using GPU graphs with arbitrary batch sizes