@@ -140,22 +140,21 @@ def get_meta_from_structure(structure):
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if isinstance (structure , TransformedStructure ):
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structure = structure .final_structure
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-
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- comp = structure .composition
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- elsyms = sorted ({e .symbol for e in comp .elements })
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- meta = {
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- "nsites" : structure .num_sites ,
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- "elements" : elsyms ,
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- "nelements" : len (elsyms ),
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- "formula" : comp .formula ,
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- "formula_pretty" : comp .reduced_formula ,
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- "formula_reduced_abc" : Composition (comp .reduced_formula ).alphabetical_formula ,
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- "formula_anonymous" : comp .anonymized_formula ,
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- "chemsys" : "-" .join (elsyms ),
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- "is_ordered" : structure .is_ordered ,
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- "is_valid" : structure .is_valid (),
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- }
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- return meta
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+ comp = structure .composition
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+ elsyms = sorted ({e .symbol for e in comp .elements })
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+ meta = {
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+ "nsites" : structure .num_sites ,
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+ "elements" : elsyms ,
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+ "nelements" : len (elsyms ),
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+ "formula" : comp .formula ,
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+ "formula_pretty" : comp .reduced_formula ,
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+ "formula_reduced_abc" : Composition (comp .reduced_formula ).alphabetical_formula ,
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+ "formula_anonymous" : comp .anonymized_formula ,
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+ "chemsys" : "-" .join (elsyms ),
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+ "is_ordered" : structure .is_ordered ,
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+ "is_valid" : structure .is_valid (),
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+ }
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+ return meta
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def get_fws_and_tasks (workflow , fw_name_constraint = None , task_name_constraint = None ):
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"""
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