===== GOFEE ===== Below an overview of the inputs to GOFEE is shown. Many of the inputs can be safely kept at default settings. However ``calc``, defining the calculator, as well as either ``startgenerator`` or ``structures``, defining the system, must always be set. In addition it is recomended to also set the ``candidate_generatior``. .. autoclass:: gofee.GOFEE :members: run StartGenerator ============== The :class:`StartGenerator` is used to generate initial structures for the search. In addition it can be used to generate new candidates during the search, if it is included as an operation in the :class:`CandidateGenerator`. .. autoclass:: gofee.candidates.StartGenerator :exclude-members: CandidateGenerator ================== The :class:`CandidateGenerator` is used in each iteration in the GOFEE search to generate new candidates based on a list on operations to use. Possible operation can be found below under the "Mutations" section. .. autoclass:: gofee.candidates.CandidateGenerator :members: get_new_candidate .. .. autoclass:: candidate_operations.CandidateGenerator :members: get_new_candidate Mutations ========= The mutations to chose from are listed below. RattleMutation -------------- .. autoclass:: gofee.candidates.RattleMutation :exclude-members: RattleMutation2 --------------- .. autoclass:: gofee.candidates.RattleMutation2 :exclude-members: PermutationMutation ------------------- .. autoclass:: gofee.candidates.PermutationMutation :exclude-members: