mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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Minor Error in docstring #1119

Closed daico007 closed 1 year ago

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 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

Close with #1120