dft.optimize

Command-line fixed-cell DFT geometry optimization.

import mlx_atomistic.dft.optimize

Functions

build_payload

def build_payload(*, system_name: str, steps: int, grid_shape: tuple[int, int, int] = (4, 4, 4), optimizer: str = 'lbfgs') -> tuple[dict, GeometryOptimizationResult]

Run one compact geometry-optimization workflow.

Parameters

Name	Type	Default	Description
system_name	str
steps	int
grid_shape	tuple[int, int, int]	(4, 4, 4)
optimizer	str	'lbfgs'

Returns

• tuple[dict, GeometryOptimizationResult]

main

def main(argv: list[str] | None = None) -> None

Run the DFT geometry-optimization benchmark from the command line.

Parameters

Name	Type	Default	Description
argv	list[str] | None	None	Optional argument vector; defaults to sys.argv when None.

Returns

• None