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¶
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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 workflowcommon_params: (dict) set common params vis: (VaspInputSet) A VaspInputSet to use for the first FW wf_metadata: (dict) workflow metadata
- Returns:
- A Workflow