I/O
Surrogate Hessian accelerated parallel line-search: I/O
- class stalk.io.FilesFunction(func, args={})
Bases:
object- args = None
- func = None
- generate(structure, path, **kwargs)
Return a list of structure files provided “structure” and “path” arguments.
- class stalk.io.GeometryLoader(func, args={})
Bases:
FunctionCaller- load(path, **kwargs)
The Geometry loader must accept a “path” to input file and return GeometryResult.
- class stalk.io.GeometryWriter(args={})
Bases:
object- args = None
- write(structure, path, **kwargs)
The Geometry writer must accept a “structure” and a “path” to output file
- class stalk.io.PesLoader(func, args={})
Bases:
FunctionCaller- load(path, sigma=0.0, **kwargs)
The PES loader must accept a “path” to input file and return PesResult.
- class stalk.io.XyzGeometry(args={})
Bases:
GeometryLoader,GeometryWriter