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This pull request includes significant updates to the
src/mattersim/training/finetune_mattersim.py
andsrc/mattersim/utils/vasprun_to_xyz.py
files to enhance device compatibility and parameter configuration. The key changes involve adding support for different device types (CUDA and Gloo) and introducing argument parsing for better flexibility.Device Compatibility Enhancements:
src/mattersim/training/finetune_mattersim.py
.src/mattersim/training/finetune_mattersim.py
. [1] [2]DistributedDataParallel
only if the device is CUDA insrc/mattersim/training/finetune_mattersim.py
.Parameter Configuration Improvements:
src/mattersim/utils/vasprun_to_xyz.py
. [1] [2]These changes improve the flexibility and robustness of the code, making it more adaptable to different environments and use cases.