deeperwin
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deeperwin
deeperwin.checkpoints
deeperwin.cli
deeperwin.configuration
deeperwin.curvature_tags_and_blocks
deeperwin.evaluation
deeperwin.hamiltonian
deeperwin.local_features
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deeperwin.process_molecules_shared
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deeperwin.utils
deeperwin.utils.batch_rng_split
deeperwin.utils.fit_morse_potential
deeperwin.utils.getCodeVersion
deeperwin.utils.get_distance_matrix
deeperwin.utils.get_el_ion_distance_matrix
deeperwin.utils.get_extent_for_imshow
deeperwin.utils.get_from_devices
deeperwin.utils.get_full_distance_matrix
deeperwin.utils.get_ion_pos_string
deeperwin.utils.get_number_of_params
deeperwin.utils.get_params_filter_func
deeperwin.utils.init_multi_host_on_slurm
deeperwin.utils.is_equal_across_devices
deeperwin.utils.merge_from_devices
deeperwin.utils.merge_params
deeperwin.utils.morse_potential
deeperwin.utils.replicate_across_devices
deeperwin.utils.save_xyz_file
deeperwin.utils.setup_job_dir
deeperwin.utils.split_params
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deeperwin.utils.save_xyz_file
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deeperwin.utils.save_xyz_file
deeperwin.utils.
save_xyz_file
(
fname
,
R
,
Z
,
comment
=
''
)
[source]
Units for R are expected to be Bohr and will be translated to Angstrom in output