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Python API

Documentation for the core functions in gpuma.

::: gpuma.api options: members: [] show_root_heading: false show_source: false

Single Structure Optimization

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

Batch & Ensemble Optimization

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

Model Loading

Functions for directly loading model calculators and torch-sim wrappers.

::: gpuma.models.load_calculator options: show_root_heading: true show_root_full_path: false heading_level: 3

::: gpuma.models.load_torchsim_model options: show_root_heading: true show_root_full_path: false heading_level: 3

I/O & Structure Conversion

Functions for reading, writing, and converting molecular structures.

::: gpuma.io_handler.read_xyz options: show_root_heading: true show_root_full_path: false heading_level: 3

::: gpuma.io_handler.read_multi_xyz options: show_root_heading: true show_root_full_path: false heading_level: 3

::: gpuma.io_handler.read_xyz_directory options: show_root_heading: true show_root_full_path: false heading_level: 3

::: gpuma.io_handler.smiles_to_xyz options: show_root_heading: true show_root_full_path: false heading_level: 3

::: gpuma.io_handler.smiles_to_ensemble options: show_root_heading: true show_root_full_path: false heading_level: 3

::: gpuma.io_handler.save_xyz_file options: show_root_heading: true show_root_full_path: false heading_level: 3

::: gpuma.io_handler.save_multi_xyz options: show_root_heading: true show_root_full_path: false heading_level: 3

::: gpuma.io_handler.save_as_single_xyz_files options: show_root_heading: true show_root_full_path: false heading_level: 3

Low-Level Optimization

Lower-level functions used by the high-level API.

::: gpuma.optimizer.optimize_single_structure options: show_root_heading: true show_root_full_path: false heading_level: 3

::: gpuma.optimizer.optimize_structure_batch options: show_root_heading: true show_root_full_path: false heading_level: 3

Utilities

Timing decorators and context managers for profiling.

::: gpuma.decorators.time_it options: show_root_heading: true show_root_full_path: false heading_level: 3

::: gpuma.decorators.timed_block options: show_root_heading: true show_root_full_path: false heading_level: 3