Skip to content

Commit 889ae2e

Browse files
committed
Syntax fix
1 parent 4b8ff0f commit 889ae2e

File tree

1 file changed

+15
-16
lines changed

1 file changed

+15
-16
lines changed

atomate/utils/utils.py

Lines changed: 15 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -140,22 +140,21 @@ def get_meta_from_structure(structure):
140140
if isinstance(structure, TransformedStructure):
141141
structure = structure.final_structure
142142

143-
144-
comp = structure.composition
145-
elsyms = sorted({e.symbol for e in comp.elements})
146-
meta = {
147-
"nsites": structure.num_sites,
148-
"elements": elsyms,
149-
"nelements": len(elsyms),
150-
"formula": comp.formula,
151-
"formula_pretty": comp.reduced_formula,
152-
"formula_reduced_abc": Composition(comp.reduced_formula).alphabetical_formula,
153-
"formula_anonymous": comp.anonymized_formula,
154-
"chemsys": "-".join(elsyms),
155-
"is_ordered": structure.is_ordered,
156-
"is_valid": structure.is_valid(),
157-
}
158-
return meta
143+
comp = structure.composition
144+
elsyms = sorted({e.symbol for e in comp.elements})
145+
meta = {
146+
"nsites": structure.num_sites,
147+
"elements": elsyms,
148+
"nelements": len(elsyms),
149+
"formula": comp.formula,
150+
"formula_pretty": comp.reduced_formula,
151+
"formula_reduced_abc": Composition(comp.reduced_formula).alphabetical_formula,
152+
"formula_anonymous": comp.anonymized_formula,
153+
"chemsys": "-".join(elsyms),
154+
"is_ordered": structure.is_ordered,
155+
"is_valid": structure.is_valid(),
156+
}
157+
return meta
159158

160159
def get_fws_and_tasks(workflow, fw_name_constraint=None, task_name_constraint=None):
161160
"""

0 commit comments

Comments
 (0)