OpenFF: remove options=None and add torsiondrive_input
@@ -19,7 +19,7 @@ class OpenFFWorkflow(Collection):
A optional server portal to connect the database
"""
- def __init__(self, name, options=None, client=None, **kwargs):
+ def __init__(self, name, client=None, **kwargs):
"""
Initializer for the OpenFFWorkflow object. If no Portal is supplied or the database name
is not present on the server that the Portal is connected to a blank database will be
@@ -37,9 +37,9 @@ class OpenFFWorkflow(Collection):
if client is None:
raise KeyError("OpenFFWorkflow must have a client.")
# Expand options
- if options is None:
- raise KeyError("No record of OpenFFWorkflow {} found and no initial options passed in.".format(name))
- super().__init__(name, client=client, **options, **kwargs)
+ # if options is None:
+ # raise KeyError("No record of OpenFFWorkflow {} found and no initial options passed in.".format(name))
+ super().__init__(name, client=client, **kwargs)
self._torsiondrive_cache = {}
@@ -60,6 +60,7 @@ class OpenFFWorkflow(Collection):
fragments: dict = {}
enumerate_states: dict = {}
enumerate_fragments: dict = {}
+ torsiondrive_input: dict = {}
torsiondrive_static_options: Dict[str, Union[str, Dict[str, str]]] = {
"torsiondrive_meta": {},
"optimization_meta": {
