def test_multi_parent(self):
d = loadfn(
os.path.join(os.path.abspath(os.path.dirname(__file__)),
"spec_multi.yaml"))
wf = get_wf_from_spec_dict(self.structure, d)
self.assertEqual(len(wf.fws), 3)
self.assertEqual(sorted([len(v) for v in wf.links.values()]),
[0, 1, 1])
def 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
"""
d = loadfn(os.path.join(module_dir, "library", wf_filename))
if params:
if len(params) != len(d["fireworks"]):
raise ValueError(
"The length of the params array must match the length of the Fireworks array!"
)
for idx, v in enumerate(params):
if "params" not in d["fireworks"][idx]:
d["fireworks"][idx]["params"] = {}
d["fireworks"][idx]["params"].update(v)
if common_params:
if 'common_params' not in d:
d["common_params"] = {}
d["common_params"].update(common_params)
if vis:
if "params" not in d["fireworks"][0]:
d["fireworks"][0]["params"] = {}
d["fireworks"][0]["params"]["vasp_input_set"] = vis.as_dict()
if wf_metadata:
d["metadata"] = d.get("metadata", {})
d["metadata"].update(wf_metadata)
return get_wf_from_spec_dict(structure, d)
def test_get_wf_from_spec_dict(self):
d = loadfn(os.path.join(os.path.abspath(os.path.dirname(__file__)), "spec.yaml"))
wf = get_wf_from_spec_dict(self.structure, d)
self.assertEqual(len(wf.fws), 4)
for f in wf.fws:
self.assertEqual(f.tasks[-1]["db_file"], "db.json")
self.assertEqual(sorted([len(v) for v in wf.links.values()]),
[0, 0, 1, 2])
self.assertEqual(wf.name, "Si:band structure")
d = loadfn(os.path.join(os.path.abspath(os.path.dirname(__file__)),
"badspec.yaml"))
self.assertRaises(ImportError, get_wf_from_spec_dict, self.structure, d)