atomate.vasp.workflows.base package

Submodules

atomate.vasp.workflows.base.adsorption module

atomate.vasp.workflows.base.bulk_modulus module

atomate.vasp.workflows.base.core module

atomate.vasp.workflows.base.core.get_wf(structure, wf_filename, params=None, common_params=None, vis=None, wf_metadata=None)

Get a workflow given a structure and a name of file from the workflow library.

Possible options for wf_filename are listed in: atomate.vasp.workflows.base.library and include band structure, dielectric constant, NEB, and more.

You can also override some of the parameters via the function arguments.

Args:

structure: (Structure) structure to run wf_filename: filename in library subdir, e.g. “band_structure.yaml” params: (list of dicts) set params for each Firework; format is list

that is same length as # of fws in the workflow

common_params: (dict) set common params vis: (VaspInputSet) A VaspInputSet to use for the first FW wf_metadata: (dict) workflow metadata

Returns:
A Workflow

atomate.vasp.workflows.base.deformations module

atomate.vasp.workflows.base.elastic module

atomate.vasp.workflows.base.gibbs module

atomate.vasp.workflows.base.neb module

atomate.vasp.workflows.base.raman module

atomate.vasp.workflows.base.thermal_expansion module

Module contents