espressomd.plugins package¶

Submodules¶

espressomd.plugins.ase module¶

class espressomd.plugins.ase.ASEInterface(type_mapping: dict, _system: System | None = None)[source]¶

Bases: object

ASE interface for ESPResSo.

get() → Atoms[source]¶: Export the ESPResSo system particle data to an ASE atoms object.

register_system(system)[source]¶: Register the system.

type_mapping: dict¶: Mapping of ESPResSo particle types to ASE symbols. E.g. {0: "H", 1: "O"}.

Module contents¶