Documentation for the core optimization functions in gpuma.
::: gpuma.api
options:
members: []
show_root_heading: false
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Methods for optimizing individual molecules provided as SMILES or XYZ files.
::: gpuma.api.optimize_single_smiles options: show_root_heading: true show_root_full_path: false heading_level: 3
::: gpuma.api.optimize_single_xyz_file options: show_root_heading: true show_root_full_path: false heading_level: 3
Methods for processing multiple structures, ensembles, or entire directories.
::: gpuma.api.optimize_ensemble_smiles options: show_root_heading: true show_root_full_path: false heading_level: 3
::: gpuma.api.optimize_batch_multi_xyz_file options: show_root_heading: true show_root_full_path: false heading_level: 3
::: gpuma.api.optimize_batch_xyz_directory options: show_root_heading: true show_root_full_path: false heading_level: 3