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Comments (1)

janosh avatar janosh commented on June 2, 2024

thanks for the detailed bug report! should be a straightforward fix by turning the if match statement in _parse_formula() into a while loop to keep unpacking nested parens

pymatgen/pymatgen/core/composition.py

Lines 561 to 571 in 20475b6

m = re.search(r"\(([^\(\)]+)\)\s*([\.e\d]*)", formula)
if m:
factor = 1.0
if m.group(2) != "":
factor = float(m.group(2))
unit_sym_dict = get_sym_dict(m.group(1), factor)
expanded_sym = "".join(f"{el}{amt}" for el, amt in unit_sym_dict.items())
expanded_formula = formula.replace(m.group(), expanded_sym)
return self._parse_formula(expanded_formula)
return get_sym_dict(formula, 1)

from pymatgen.

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