pyiron.quickff.quickff module

class pyiron.quickff.quickff.QuickFF(project, job_name)[source]

Bases: pyiron.atomistics.job.atomistic.AtomisticGenericJob


Collect the output files of the external executable and store the information in the HDF5 file. This method has to be implemented in the individual hamiltonians.

detect_ffatypes(ffatypes=None, ffatype_rules=None, ffatype_level=None)[source]

Define atom types by explicitely giving them through the ffatypes keyword, defining atype rules using the ATSELECT language implemented in Yaff (see the Yaff documentation at or by specifying the ffatype_level employing the built-in routine in QuickFF.

from_hdf(hdf=None, group_name=None)[source]

Recreates instance from the hdf5 file :param hdf: Path to the hdf5 file :type hdf: str :param group_name: Name of the group which contains the object :type group_name: str

get_structure(iteration_step=- 1, wrap_atoms=True)[source]

Overwrite the get_structure routine from AtomisticGenericJob because we want to avoid defining a unit cell when one does not exist

get_yaff_ff(rcut=28.345892008818783, alpha_scale=3.2, gcut_scale=1.5, smooth_ei=True)[source]
to_hdf(hdf=None, group_name=None)[source]

Store the GenericJob in an HDF5 file

  • hdf (ProjectHDFio) – HDF5 group object - optional

  • group_name (str) – HDF5 subgroup name - optional


Write the input files for the external executable. This method has to be implemented in the individual hamiltonians.

class pyiron.quickff.quickff.QuickFFInput(input_file_name=None)[source]

Bases: pyiron_base.generic.parameters.GenericParameters


Loading the default settings for the input file.

pyiron.quickff.quickff.collect_output(fn_pars, fn_sys)[source]
pyiron.quickff.quickff.write_chk(input_dict, working_directory='.')[source]
pyiron.quickff.quickff.write_config(input_dict, working_directory='.')[source]
pyiron.quickff.quickff.write_pars(pars, fn, working_directory='.')[source]