0.1.0 - 2023.07.27

Added

• toff.utils.generate_structure. this function can now be used to also take parameters from GAFF and/or Espaloma. For that openmmforcefields must be installed.
  In the case of Espaloma, this module has to be installed as well.

Changed

• Now the default force field in the class toff.utils.Parameterize is selected base on the keyword force_field_type. They are:
  • openff -> openff_unconstrained-2.0.0.offxml
  • gaff -> gaff-2.11
  • espaloma -> espaloma-0.2.2