I’m using pymatgen to convert POSCARs to primitive cells but I noticed that the order of the species is automatically rearranged. Since the order is important to match my POTCARs, I’d like to maintain the existing order. Looking in CifWriter
, it seems like any symprec
other than None
triggers a deterministic site ordering. Is there any way around this that I’m missing?
Current code:
from pymatgen.core.structure import Structure
struc = Structure.from_file(file_name)
struc = struc.get_primitive_structure(tolerance=SYMPREC)
struc.to(fmt='poscar', filename='POSCAR-prim.vasp')