core.scripts.create_finetune_dataset

core.scripts.create_finetune_dataset#

`compute_normalizer_and_linear_reference`(train_path, ...)	Given a path to an ASE database file, compute the normalizer value and linear
`extract_energy_and_forces`(idx)	Extract energy and forces from an ASE atoms object at a given index in the dataset.
`compute_lin_ref`(atomic_numbers, energies)	Compute linear reference coefficients given atomic numbers and energies.
`write_ase_db`(mp_arg)	Write ASE atoms objects to an ASE database file. This function is designed to be
`launch_processing`(data_dir, output_dir, num_workers)	Driver script to launch processing of ASE atoms files into an ASE database.

core.scripts.create_finetune_dataset.compute_normalizer_and_linear_reference(train_path, num_workers)#: Given a path to an ASE database file, compute the normalizer value and linear reference coefficients. These are used to normalize energies and forces during training. For large datasets, compute this for only a subset of the data.

core.scripts.create_finetune_dataset.extract_energy_and_forces(idx)#: Extract energy and forces from an ASE atoms object at a given index in the dataset.

core.scripts.create_finetune_dataset.compute_lin_ref(atomic_numbers, energies)#: Compute linear reference coefficients given atomic numbers and energies.

core.scripts.create_finetune_dataset.write_ase_db(mp_arg)#: Write ASE atoms objects to an ASE database file. This function is designed to be run in parallel using multiprocessing.

core.scripts.create_finetune_dataset.launch_processing(data_dir, output_dir, num_workers)#: Driver script to launch processing of ASE atoms files into an ASE database.