nanover.omni.ase module
- class nanover.omni.ase.ASEAtomsToFrameData(*args, **kwargs)
Bases:
Protocol
- class nanover.omni.ase.ASESimulation(name: str | None = None)
Bases:
objectA wrapper for ASE simulations so they can be run inside the OmniRunner.
- advance_by_one_step()
Advance the simulation to the next point a frame should be reported, and send that frame.
- advance_by_seconds(dt: float)
Advance playback time by some seconds, and advance the simulation to the next frame output. :param dt: Time to advance playback by in seconds (ignored)
- advance_to_next_report()
Step the simulation to the next point a frame should be reported, and send that frame.
- property atoms
- classmethod from_ase_dynamics(dynamics: ~ase.md.md.MolecularDynamics, *, name: str | None = None, ase_atoms_to_frame_data: ~nanover.omni.ase.ASEAtomsToFrameData = <function ase_atoms_to_frame_data>)
Construct this from an existing ASE dynamics. :param dynamics: An existing ASE Dynamics :param name: An optional name for the simulation instead of default :param ase_atoms_to_frame_data: An optional callback to extra frames from the system
- load()
Load and set up the simulation if it isn’t done already.
- make_regular_frame()
Make a NanoVer FrameData corresponding to the current state of the simulation.
- make_topology_frame()
Make a NanoVer FrameData corresponding to the current particle positions and topology of the simulation.
- reset(app_server: NanoverImdApplication)
Reset the simulation to its initial conditions, reset IMD interactions, and reset frame stream to begin with topology and continue. :param app_server: The app server hosting the frame publisher and imd state