I/O

Surrogate Hessian accelerated parallel line-search: I/O

class stalk.io.FilesPes(func=<function write_xyz_sigma>, args={}, loader=None, load_args={}, suffix='energy.dat')

Bases: PesFunction

evaluate(structure: ParameterSet, sigma=0.0, add_sigma=False, **kwargs)

evaluate_all(structures: list[ParameterSet], sigmas=None, add_sigma=False, **kwargs)

loader = None

class stalk.io.GeometryLoader(**args)

Bases: ArgsContainer

load(path, **kwargs) → GeometryResult

The Geometry loader must accept a “path” to input file and return GeometryResult.

load_or_relax(path, relax_func: callable, structure: ParameterSet, label='relax', **kwargs) → ParameterSet

class stalk.io.GeometryWriter(**args)

Bases: ArgsContainer

write(structure, path='', **kwargs)

The Geometry writer must accept a “structure” and a “path” to output file

class stalk.io.PesLoader(**args)

Bases: ArgsContainer

load(path: str, sigma=0.0, **kwargs) → PesResult

class stalk.io.XyzGeometry(args: dict = {}, suffix='structure.xyz', **kwargs)

Bases: GeometryLoader, GeometryWriter

stalk.io.load_energy(filename)

stalk.io.write_xyz_sigma(structure: ParameterSet, suffix='structure.xyz', sigma=None, sigma_suffix='sigma.dat', **kwargs)