old_contents: from __future__ import division, unicode_literals, print_function
  
  import os
  import sys
  from collections import OrderedDict
  
  from mpinterfaces import get_struct_from_mp
  from mpinterfaces.lammps import MPINTLammps, CalibrateLammps
  from mpinterfaces.utils import get_run_cmmnd
  
  # list of structures
  structures = get_struct_from_mp('ZnO', all_structs=True)
  # scale the structures
  for s in structures:
      scell_size = 12
      a, b, c = s.lattice.abc
      s.make_supercell([int(scell_size/a),
                        int(scell_size/b),
                        int(scell_size/c)])
  # lammps input paramaters    
  parameters = {'atom_style': 'charge',
                'pair_style' : 'comb3 polar_off',
                'minimize':'1.0e-13  1.0e-20  1000  10000',
                'fix':['fix_nve all nve',
                       '1 all box/relax aniso 0.0 vmax 0.001',
                       '1a all qeq/comb 1 0.0001 file fq.out'] }
  # pair coefficient file
  pair_coeff_file = os.path.join(os.getcwd(), "ffield.comb3")
  #set jobs for the list of MPINTLammps objects
  turn_knobs = OrderedDict(
      [
          ('STRUCTURES', structures),
          ('PAIR_COEFFS', [pair_coeff_file])
      ])
  #job directory and run settings
  job_dir = 'lammps_job'
  nprocs = 8
  nnodes = 1
  walltime = '00:30:00'
  mem = 1000
  job_bin = '/home/km468/Software/lammps/src/lmp_ufhpc < inp'
  qadapter, job_cmd = get_run_cmmnd(nnodes=nnodes, nprocs=nprocs,
                                    walltime=walltime,
                                    job_bin=job_bin, mem=mem)
  # setup calibration jobs and run
  cal = CalibrateLammps(parameters, turn_knobs=turn_knobs,
                        qadapter=qadapter, job_cmd = job_cmd,
                        job_dir=job_dir)
  cal.setup()
  cal.run()
  
new_contents: from __future__ import division, unicode_literals, print_function
  
  import os
  import sys
  from collections import OrderedDict
  
  from mpinterfaces import get_struct_from_mp
  from mpinterfaces.lammps import MPINTLammps, CalibrateLammps
  from mpinterfaces.utils import get_run_cmmnd
  
  # list of structures from materialsproject
  structures = get_struct_from_mp('ZnO', all_structs=True)
  # scale the structures
  scell_size = 12
  for s in structures:
      a, b, c = s.lattice.abc
      s.make_supercell([int(scell_size/a),
                        int(scell_size/b),
                        int(scell_size/c)])
  # lammps input paramaters    
  parameters = {'atom_style': 'charge',
                'pair_style' : 'comb3 polar_off',
                'minimize':'1.0e-13  1.0e-20  1000  10000',
                'fix':['fix_nve all nve',
                       '1 all box/relax aniso 0.0 vmax 0.001',
                       '1a all qeq/comb 1 0.0001 file fq.out'] }
  # list of pair coefficient files
  pair_coeff_files = [os.path.join(os.getcwd(), "ffield.comb3")]
  # set jobs for the list of MPINTLammps objects
  turn_knobs = OrderedDict(
      [
          ('STRUCTURES', structures),
          ('PAIR_COEFFS', pair_coeff_files)
      ] )
  # job directory and run settings
  job_dir = 'lammps_job'
  nprocs = 8
  nnodes = 1
  walltime = '00:30:00'
  mem = 1000
  job_bin = '/home/km468/Software/lammps/src/lmp_ufhpc < inp'
  qadapter, job_cmd = get_run_cmmnd(nnodes=nnodes, nprocs=nprocs,
                                    walltime=walltime,
                                    job_bin=job_bin, mem=mem)
  # setup calibration jobs and run
  cal = CalibrateLammps(parameters, turn_knobs=turn_knobs,
                        qadapter=qadapter, job_cmd = job_cmd,
                        job_dir=job_dir)
  cal.setup()
  cal.run()
  
subject: update lammps_jobs.py