diff --git a/src/pylada/espresso/structure_handling.py b/src/pylada/espresso/structure_handling.py index a4fbf17..0f4a1af 100644 --- a/src/pylada/espresso/structure_handling.py +++ b/src/pylada/espresso/structure_handling.py @@ -236,11 +236,11 @@ def add_structure(structure, f90namelist, cards): positions.value += "%s %18.12e %18.12e %18.12e\n" % (atom.type, atom.pos[0], atom.pos[1], atom.pos[2]) else: - positions.value += "%s %18.12e %18.12e %18.12e %i %i %i\n" - %(atom.type, atom.pos[0],atom.pos[1], atom.pos[2], - 'x' not in getattr(atom, 'freeze', ''), - 'y' not in getattr(atom, 'freeze', ''), - 'z' not in getattr(atom, 'freeze', '')) + positions.value += "%s %18.12e %18.12e %18.12e %i %i %i\n"%( + atom.type, atom.pos[0],atom.pos[1], atom.pos[2], + 'x' not in getattr(atom, 'freeze', ''), + 'y' not in getattr(atom, 'freeze', ''), + 'z' not in getattr(atom, 'freeze', '')) # end selective dynamics modification __add_forces_to_input(cards, structure)