qcfractal/interface/client.py
def add_procedure(
        self,
        procedure: str,
        program: str,
        program_options: Dict[str, Any],
        molecule: Union["ObjectId", "Molecule", List[Union[str, "Molecule"]]],
        priority: Optional[str] = None,
        tag: Optional[str] = None,
        full_return: bool = False,
    ) -> "ComputeResponse":
        """
        Adds a "single" Procedure to the server.

        Parameters
        ----------
        procedure : str
            The computational procedure to spawn {"optimization"}
        program : str
            The program to use for the given procedure (e.g., "geomeTRIC")
        program_options : Dict[str, Any]
            Additional options and specifications for the given procedure.
        molecule : Union[ObjectId, Molecule, List[Union[str, Molecule]]]
            The Molecules or Molecule ObjectId's to use with the above procedure
        priority : str, optional
            The priority of the job {"HIGH", "MEDIUM", "LOW"}. Default is "MEDIUM".
        tag : str, optional
            The computational tag to add to your procedure, managers can optionally only pull
            based off the string tags. These tags are arbitrary, but several examples are to
            use "large", "medium", "small" to denote the size of the job or "project1", "project2"
            to denote different projects.
        full_return : bool, optional
            Returns the full server response if True that contains additional metadata.

        Returns
        -------
        ComputeResponse
            An object that contains the submitted ObjectIds of the new procedure. This object has the following fields:
              - ids: The ObjectId's of the task in the order of input molecules
              - submitted: A list of ObjectId's that were submitted to the compute queue
              - existing: A list of ObjectId's of tasks already in the database

        """

        # Always a list
        if isinstance(molecule, str):
            molecule = [molecule]

        payload = {
            "meta": {"procedure": procedure, "program": program, "tag": tag, "priority": priority},
            "data": molecule,
        }
        payload["meta"].update(program_options)
        return self._automodel_request("task_queue", "post", payload, full_return=full_return)

        Adds a "single" Procedure to the server.

        Parameters
        ----------
        procedure : str
            The computational procedure to spawn {"optimization"}
        program : str
            The program to use for the given procedure (e.g., "geomeTRIC")
        program_options : Dict[str, Any]
            Additional options and specifications for the given procedure.
        molecule : Union[ObjectId, Molecule, List[Union[str, Molecule]]]
            The Molecules or Molecule ObjectId's to use with the above procedure
        priority : str, optional
            The priority of the job {"HIGH", "MEDIUM", "LOW"}. Default is "MEDIUM".
        tag : str, optional
            The computational tag to add to your procedure, managers can optionally only pull
            based off the string tags. These tags are arbitrary, but several examples are to
            use "large", "medium", "small" to denote the size of the job or "project1", "project2"
            to denote different projects.
        full_return : bool, optional
            Returns the full server response if True that contains additional metadata.

        Returns
        -------
        ComputeResponse
            An object that contains the submitted ObjectIds of the new procedure. This object has the following fields:
              - ids: The ObjectId's of the task in the order of input molecules
              - submitted: A list of ObjectId's that were submitted to the compute queue
              - existing: A list of ObjectId's of tasks already in the database

        
Adds a "single" Procedure to the server.
Parameters

procedure : str
The computational procedure to spawn {"optimization"}
program : str
The program to use for the given procedure
program_options : Dict[str, Any]
Additional options and specifications for the given procedure.

Returns

ComputeResponse
An object that contains the submitted ObjectIds of the new procedure. This object has the following fields:
ids: The ObjectId's of the task in the order of input molecules
submitted: A list of ObjectId's that were submitted to the compute queue
existing: A list of ObjectId's of tasks already in the database
Adds a " single " Procedure to the server . Parameters procedure : str The computational procedure to spawn { " optimization " } program : str The program to use for the given procedure program_options : Dict [ str Any ] Additional options and specifications for the given procedure . Returns ComputeResponse An object that contains the submitted ObjectIds of the new procedure . This object has the following fields : ids : The ObjectId ' s of the task in the order of input molecules submitted : A list of ObjectId ' s that were submitted to the compute queue existing : A list of ObjectId ' s of tasks already in the database
def add_procedure(
        self,
        procedure: str,
        program: str,
        program_options: Dict[str, Any],
        molecule: Union["ObjectId", "Molecule", List[Union[str, "Molecule"]]],
        priority: Optional[str] = None,
        tag: Optional[str] = None,
        full_return: bool = False,
    ) -> "ComputeResponse":
        if isinstance(molecule, str):
            molecule = [molecule]
        payload = {
            "meta": {"procedure": procedure, "program": program, "tag": tag, "priority": priority},
            "data": molecule,
        }
        payload["meta"].update(program_options)
        return self._automodel_request("task_queue", "post", payload, full_return=full_return)
def add_procedure ( self , procedure : str , program : str , program_options : Dict [ str , Any ] , molecule : Union [ "ObjectId" , "Molecule" , List [ Union [ str , "Molecule" ] ] ] , priority : Optional [ str ] = None , tag : Optional [ str ] = None , full_return : bool = False , ) -> "ComputeResponse" : if isinstance ( molecule , str ) : molecule = [ molecule ] payload = { "meta" : { "procedure" : procedure , "program" : program , "tag" : tag , "priority" : priority } , "data" : molecule , } payload [ "meta" ] . update ( program_options ) return self . _automodel_request ( "task_queue" , "post" , payload , full_return = full_return )
Adds a "single" Procedure to the server.
Adds a " single " Procedure to the server .
"""
        Adds a "single" Procedure to the server.

        Parameters
        ----------
        procedure : str
            The computational procedure to spawn {"optimization"}
        program : str
            The program to use for the given procedure (e.g., "geomeTRIC")
        program_options : Dict[str, Any]
            Additional options and specifications for the given procedure.
        molecule : Union[ObjectId, Molecule, List[Union[str, Molecule]]]
            The Molecules or Molecule ObjectId's to use with the above procedure
        priority : str, optional
            The priority of the job {"HIGH", "MEDIUM", "LOW"}. Default is "MEDIUM".
        tag : str, optional
            The computational tag to add to your procedure, managers can optionally only pull
            based off the string tags. These tags are arbitrary, but several examples are to
            use "large", "medium", "small" to denote the size of the job or "project1", "project2"
            to denote different projects.
        full_return : bool, optional
            Returns the full server response if True that contains additional metadata.

        Returns
        -------
        ComputeResponse
            An object that contains the submitted ObjectIds of the new procedure. This object has the following fields:
              - ids: The ObjectId's of the task in the order of input molecules
              - submitted: A list of ObjectId's that were submitted to the compute queue
              - existing: A list of ObjectId's of tasks already in the database

        """ # Always a list
self
procedure
str
program
str
program_options
Dict[str, Any]
molecule
Union["ObjectId", "Molecule", List[Union[str, "Molecule"]]]
priority
Optional[str]
tag
Optional[str]
full_return
bool