This is related to the docstrings of lammpsdata.py, specifically, about the impropers section. So when writing out lammpsdata file from a parmed, there are two types of impropers, either from structure.impropers or structure.dihedrals where dihedral.improper is True. The first type (structure.impropers) would be map to LAMMPS harmonic improper type, and the latter would be map to cvff type. However, there is mismatch the corresponding that indicates the reverse. This error/mistake is only in the docstring and the code itself appears to be fine.
daico007
commented
1 year ago
Bug summary
This is related to the docstrings of
lammpsdata.py, specifically, about the impropers section. So when writing out lammpsdata file from a parmed, there are two types of impropers, either fromstructure.impropersorstructure.dihedralswheredihedral.improper is True. The first type (structure.impropers) would be map to LAMMPSharmonicimproper type, and the latter would be map tocvfftype. However, there is mismatch the corresponding that indicates the reverse. This error/mistake is only in the docstring and the code itself appears to be fine.