pyiron.thermodynamics.hessian module

class pyiron.thermodynamics.hessian.HessianJob(project, job_name)[source]

Bases: pyiron.atomistics.job.interactive.GenericInteractive

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

Restore the ExampleJob object in the HDF5 File

Parameters

  • hdf (ProjectHDFio) – HDF5 group object - optional

  • group_name (str) – HDF5 subgroup name - optional

interactive_cells_getter()[source]
interactive_cells_setter(cell)[source]
interactive_close()[source]

Returns:

interactive_collect()[source]
interactive_energy_pot_getter()[source]
interactive_energy_tot_getter()[source]
interactive_forces_getter()[source]
interactive_initialize_interface()[source]
interactive_positions_getter()[source]
interactive_positions_setter(positions)[source]
interactive_pressures_getter()[source]
interactive_volume_getter()[source]
run_if_interactive()[source]

Run the job as Python library and store the result in the HDF5 File.

Returns

job ID

Return type

int

run_static()[source]

The run static function is called by run to execute the simulation.

set_elastic_moduli(bulk_modulus=0, shear_modulus=0)[source]
set_force_constants(force_constants)[source]
set_reference_structure(structure)[source]
property structure

Returns:

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

Store the ExampleJob object in the HDF5 File

Parameters

  • hdf (ProjectHDFio) – HDF5 group object - optional

  • group_name (str) – HDF5 subgroup name - optional

validate_ready_to_run()[source]

Returns: