intermol.lammps.lammps_driver module

intermol.lammps.lammps_driver.lammps_energies(input_file, lmppath='lmp_openmpi')[source]

Evaluate energies of LAMMPS files

Parameters:
  • = path to input file (expects data file in same folder) (input_file) –
  • = path to LAMMPS binaries (lmppath) –
intermol.lammps.lammps_driver.read_file(in_file)[source]
intermol.lammps.lammps_driver.write_file(in_file, system, unit_set='real')[source]