!/usr/bin/env python

import pyframe

system = pyframe.MolecularSystem('example.pdb')
core = system.get_fragments_by_number(1)
environment = system.get_remaining_fragments()

system.set_core_region(fragments=core, basis='aug-pcseg-2')
system.add_region(name="environment", fragments=environment,
                    use_multipoles=False,
                    use_polarizabilities=True,
                    use_fragment_densities=True,
                    use_exchange_repulsion=True,
                    basis='loprop-6-31+G*',
                    method='DFT',
                    xcfun='PBE0')

project = pyframe.Project(mpi_procs_per_job=24, jobs_per_node=1, memory_per_job=24000)
project.create_embedding_potential(system)
project.write_potential(system)
project.write_core(system)