Simulation

ionerdss.nerdss_simulation.Simulation works with generated NERDSS workspaces.

Typical usage

from ionerdss.nerdss_simulation import Simulation

sim = Simulation("6bno_dir/nerdss_files")
sim.print_inp_file()
sim.modify_inp_file({"nItr": 500000})

Supported tasks

  • Create or reuse a simulation working directory.
  • Modify .mol files with modify_mol_file().
  • Modify parms.inp or related input files with modify_inp_file().
  • Add interface states with add_interface_state().
  • Print molecule or input file contents for inspection.
  • Install or invoke NERDSS-related tooling from a workspace.

This API is aimed at workspace editing and execution rather than model generation.