Methods#

autode.methods.get_defined_method(name, possibilities) → Method#

Get an electronic structure method defined by it’s name.

Parameters:: possibilities (list(autode.wrappers.base.ElectronicStructureMethod))
Returns:: Method
Return type:: (Method)
Raises:: (autode.exceptions.MethodUnavailable) –

autode.methods.get_first_available_method(possibilities) → Method#

Get the first electronic structure method that is available in a list of possibilities.

autode.methods.get_hmethod() → Method#: Get the ‘high-level’ electronic structure theory method to use

autode.methods.get_lmethod() → Method#

Get the ‘low-level’ electronic structure theory method to use

autode.methods.method_or_default_hmethod(method: Method | None) → Method#

Return a method if one is defined but default to a high-level method if if it is None.

autode.methods.method_or_default_lmethod(method: Method | None) → Method#

Return a method if one is defined but default to a low-level method if if it is None.

Methods