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Uncommenting apparently important function
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atomate/utils/utils.py

Lines changed: 5 additions & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -11,7 +11,7 @@
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from pymatgen.core.composition import Composition
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from fireworks import Workflow
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#from pymatgen.alchemy.materials import TransformedStructure
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from pymatgen.alchemy.materials import TransformedStructure
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__author__ = "Anubhav Jain, Kiran Mathew"
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@@ -137,24 +137,10 @@ def get_logger(
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return logger
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#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(set([e.symbol for e in comp.elements]))
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# meta = {'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)
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# .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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# return meta
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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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comp = structure.composition
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elsyms = sorted({e.symbol for e in comp.elements})

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