Added parallel GPU inference #505
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# Conflicts: # mala/descriptors/descriptor.py
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This PR, together with @rohskopf changes made to LAMMPS (mala-project/lammps#3) allows for MALA inferences using multiple GPUs. Bispectrum descriptor calculation, network inference, Gaussian descriptor calculation and observable calculation will be parallelized across multiple ranks. Each rank has a GPU attached to it.
Accuracy has been confirmed for cubic systems (Al cells with 256 and 1024 atoms) and hexagonal systems (beryllium with up to 131072). Scaling behavior is linear.
I am not posting results here right away because they may be used in the upcoming MALA technical paper.