diff --git a/src/pymatgen/command_line/gulp_caller.py b/src/pymatgen/command_line/gulp_caller.py index 676f82118b1..eeeed9b0bc2 100644 --- a/src/pymatgen/command_line/gulp_caller.py +++ b/src/pymatgen/command_line/gulp_caller.py @@ -23,8 +23,8 @@ __status__ = "Production" __date__ = "Jun 22, 2013M" -_anions = set(map(Element, ["O", "S", "F", "Cl", "Br", "N", "P"])) -_cations = set( +_ANIONS = set(map(Element, ["O", "S", "F", "Cl", "Br", "N", "P"])) +_CATIONS = set( map( Element, [ @@ -158,7 +158,7 @@ def structure_lines( specie = site.specie core_site_desc = f"{specie.symbol} core {' '.join(coord)}\n" gin += core_site_desc - if (specie in _anions and anion_shell_flg) or (specie in _cations and cation_shell_flg): + if (specie in _ANIONS and anion_shell_flg) or (specie in _CATIONS and cation_shell_flg): shel_site_desc = f"{specie.symbol} shel {' '.join(coord)}\n" gin += shel_site_desc else: