intermol.lammps.lammps_driver module

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

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)

intermol.lammps.lammps_driver.write_file(in_file, system, unit_set='real')