Zihenglu/add batch to singlepoint calc #74
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add a utility script to perform batch inference on a list of ASE Atoms objects and assign predicted properties to the atoms.
usage:
python batch_infer_to_ase_utils.py h
usage: batch_infer_to_ase_utils.py [-h] [--load_path LOAD_PATH] [--batch_size BATCH_SIZE] --input_structures INPUT_STRUCTURES [--output_file OUTPUT_FILE]
The output file can be read with ase.io.read and can use .get_potential_energy() to retrieve the inferred energy