Modules

List of all Methods

workgraph_collections.gpaw.base.gpaw_calculator(atoms: Atoms, seed: str = 'GaAs', kpts: dict = None, **kwargs: dict)

Run a GPAW calculation on the given atoms object.

workgraph_collections.gpaw.wannier90.wannier90(seed: str = 'GaAs', binary: str = 'wannier90.x', wannier_plot: bool = False, **kwargs: dict)

Run Wannier90 calculation.

workgraph_collections.gpaw.wannier90.wannier90_workgraph(atoms: Atoms = None)

Workgraph for Wannier90 calculation.