def generate_elastic_workflow(structure, tags=None):
"""
Generates a standard production workflow.
Notes:
Uses a primitive structure transformed into
the conventional basis (for equivalent deformations).
Adds the "minimal" category to the minimal portion
of the workflow necessary to generate the elastic tensor,
and the "minimal_full_stencil" category to the portion that
includes all of the strain stencil, but is symmetrically complete
"""
if tags == None:
tags = []
# transform the structure
ieee_rot = Tensor.get_ieee_rotation(structure)
if not SquareTensor(ieee_rot).is_rotation(tol=0.005):
raise ValueError(
"Rotation matrix does not satisfy rotation conditions")
symm_op = SymmOp.from_rotation_and_translation(ieee_rot)
ieee_structure = structure.copy()
ieee_structure.apply_operation(symm_op)
# construct workflow
wf = wf_elastic_constant(ieee_structure)
# Set categories, starting with optimization
opt_fws = get_fws_and_tasks(wf, fw_name_constraint="optimization")
wf.fws[opt_fws[0][0]].spec['elastic_category'] = "minimal"
# find minimal set of fireworks using symmetry reduction
fws_by_strain = {
Strain(fw.tasks[-1]['pass_dict']['strain']): n
for n, fw in enumerate(wf.fws) if 'deformation' in fw.name
}
unique_tensors = symmetry_reduce(list(fws_by_strain.keys()),
ieee_structure)
for unique_tensor in unique_tensors:
fw_index = get_tkd_value(fws_by_strain, unique_tensor)
if np.isclose(unique_tensor, 0.005).any():
wf.fws[fw_index].spec['elastic_category'] = "minimal"
else:
wf.fws[fw_index].spec['elastic_category'] = "minimal_full_stencil"
# Add tags
if tags:
wf = add_tags(wf, tags)
wf = add_modify_incar(wf)
priority = 500 - structure.num_sites
wf = add_priority(wf, priority)
for fw in wf.fws:
if fw.spec.get('elastic_category') == 'minimal':
fw.spec['_priority'] += 2000
elif fw.spec.get('elastic_category') == 'minimal_full_stencil':
fw.spec['_priority'] += 1000
return wf
def test_add_priority(self):
fw1 = Firework([ScriptTask(script=None)], fw_id=-1)
fw2 = Firework([ScriptTask(script=None)], parents=[fw1], fw_id=-2)
fw3 = Firework([ScriptTask(script=None)], parents=[fw1], fw_id=-3)
wf = Workflow([fw1, fw2, fw3])
wf = add_priority(wf, 4, 8)
self.assertEqual(wf.id_fw[-1].spec["_priority"], 4)
self.assertEqual(wf.id_fw[-2].spec["_priority"], 8)
self.assertEqual(wf.id_fw[-3].spec["_priority"], 8)
def test_add_priority(self):
fw1 = Firework([ScriptTask(script=None)], fw_id=-1)
fw2 = Firework([ScriptTask(script=None)], parents=[fw1], fw_id=-2)
fw3 = Firework([ScriptTask(script=None)], parents=[fw1], fw_id=-3)
wf = Workflow([fw1, fw2, fw3])
wf = add_priority(wf, 4, 8)
self.assertEqual(wf.id_fw[-1].spec["_priority"], 4)
self.assertEqual(wf.id_fw[-2].spec["_priority"], 8)
self.assertEqual(wf.id_fw[-3].spec["_priority"], 8)