irradiapy.lammps.cascade module

Class for cascade simulations.

class irradiapy.lammps.cascade.Cascade(*, comm=<factory>, dir_parent, nsims, cmds_preamble, cmds_therma=None, atomic_symbols, cmds_cascade=None, cmds_rerun=None, seed=1, finalize=True, skip=<factory>, uttm_nxyz=None, uttm_extent=None, ion_energy, pka_target, cmds_ions_grouping)[source]

Bases: CascadeBase

Class for cascade simulations.

Data files will automatically be generated. You might use multiple dump files, an index will be added to the file name. Rerunning requires the dt, time and timestep from the thermo output of the previous run.

Variables:

  • ion_energy (float) – The energy of the PKA ion.

  • pka_target (npt.NDArray[np.float64]) – The target position of the PKA. PKAs will be directed towards this position.

  • cmds_ions_grouping (list[cmds.Command]) – The list of commands for ion grouping. PKAs will be randomly selected from this group.

cmds_ions_grouping: list[Command]
ion_energy: float
pka_target: NDArray[float64]
run()[source]

Run the bulk cascade simulations.

Return type:

None