pydft_qmmm.interfaces.interface_manager¶

Functionality for importing interfaces to external software.

pydft_qmmm.interfaces.interface_manager.DISCOVERED_INTERFACES¶: A tuple of entry points into the interface architecture of PyDFT-QMMM from installed package metadata.

pydft_qmmm.interfaces.interface_manager.LOADED_INTERFACES¶: The loaded interface modules.

Functions

get_interfaces()

Get PyDFT-QMMM interfaces to external packages.

pydft_qmmm.interfaces.interface_manager.get_interfaces()[source]¶

Get PyDFT-QMMM interfaces to external packages.

Return type:: dict[str, tuple[TheoryLevel, Callable[..., QMPotential] | Callable[..., MMPotential]]]
Returns:: A dictionary of interface theory levels and factory functions indexed by interface name.