torchani.cli#

Contains the TorchANI CLI entrypoints.

The actual implementation of the functions is considered internal. Please don’t rely on calling functions inside torchani.cli directly.

Functions

`data_clean`
`data_info`
`data_ls`
`data_pack`
`data_pull`	Download a built-in dataset to the default location in disk, or to a custom location
`data_rm`
`opt`	Execute a cartesian coords geom opt, using L-BFGS, with a TorchANI model
`parse_device_and_dtype`
`sp`	Execute a single point calculation using a TorchANI model

Classes

`DTypeKind`
`DeviceKind`

class torchani.cli.DTypeKind(value)[source]#

class torchani.cli.DeviceKind(value)[source]#

torchani.cli.opt(paths, output_path=None, model_key='ANI2x', device=None, dtype=None, forces=False, hessians=False)[source]#

Execute a cartesian coords geom opt, using L-BFGS, with a TorchANI model

torchani.cli.sp(paths, output_path=None, model_key='ANI2x', device=None, dtype=None, atomic_charges=False, forces=False, hessians=False)[source]#

Execute a single point calculation using a TorchANI model

torchani.cli.data_pull(names=None, lots=None, ds_dir=None, verbose=True, check=True)[source]#

Download a built-in dataset to the default location in disk, or to a custom location