pyiron.vasp.interactive module

class pyiron.vasp.interactive.DFTOutput

Bases: pyiron.vasp.base.DFTOutput

This class stores the DFT specific output

log_dict

A dictionary of all tags and values of DFT data

Type

dict

to_hdf(hdf)

Save the object in a HDF5 file

Parameters

hdf (pyiron.base.generic.hdfio.ProjectHDFio) – HDF path to which the object is to be saved

class pyiron.vasp.interactive.GenericOutput

Bases: pyiron.vasp.base.GenericOutput

This class stores the generic output like different structures, energies and forces from a simulation in a highly generic format. Usually the user does not have to access this class.

log_dict

A dictionary of all tags and values of generic data (positions, forces, etc)

Type

dict

to_hdf(hdf)

Save the object in a HDF5 file

Parameters

hdf (pyiron.base.generic.hdfio.ProjectHDFio) – HDF path to which the object is to be saved

class pyiron.vasp.interactive.Output

Bases: pyiron.vasp.base.Output

Handles the output from a VASP simulation.

electronic_structure

Gives the electronic structure of the system

electrostatic_potential

Gives the electrostatic/local potential of the system

charge_density

Gives the charge density of the system

class pyiron.vasp.interactive.VaspInteractive(project, job_name)

Bases: pyiron.vasp.base.VaspBase, pyiron.atomistics.job.interactive.GenericInteractive

calc_md(temperature=None, n_ionic_steps=1000, n_print=1, time_step=1.0, retain_charge_density=False, retain_electrostatic_potential=False, **kwargs)

Sets appropriate tags for molecular dynamics in VASP

Parameters

• temperature (int/float/list) – Temperature/ range of temperatures in Kelvin

• n_ionic_steps (int) – Maximum number of ionic steps

• n_print (int) – Prints outputs every n_print steps

• time_step (float) – time step (fs)

• retain_charge_density (bool) – True id the charge density should be written

• retain_electrostatic_potential (bool) – True if the electrostatic potential should be written

calc_minimize(electronic_steps=400, ionic_steps=100, max_iter=None, pressure=None, algorithm=None, retain_charge_density=False, retain_electrostatic_potential=False, ionic_energy=None, ionic_forces=None, volume_only=False)

Function to setup the hamiltonian to perform ionic relaxations using DFT. The ISIF tag has to be supplied separately.

Parameters

• electronic_steps (int) – Maximum number of electronic steps

• ionic_steps (int) – Maximum number of ionic

• max_iter (int) – Maximum number of iterations

• pressure (float) – External pressure to be applied

• algorithm (str) – Type of VASP algorithm to be used “Fast”/”Accurate”

• retain_charge_density (bool) – True if the charge density should be written

• retain_electrostatic_potential (boolean) – True if the electrostatic potential should be written

• ionic_energy (float) – Ionic energy convergence criteria (eV)

• ionic_forces (float) – Ionic forces convergence criteria (overwrites ionic energy) (ev/A)

• volume_only (bool) – Option to relax only the volume (keeping the relative coordinates fixed

get_structure(iteration_step=- 1, wrap_atoms=True)

Gets the structure from a given iteration step of the simulation (MD/ionic relaxation). For static calculations there is only one ionic iteration step :param iteration_step: Step for which the structure is requested :type iteration_step: int :param wrap_atoms: True if the atoms are to be wrapped back into the unit cell :type wrap_atoms: bool

Returns

The required structure

Return type

pyiron.atomistics.structure.atoms.Atoms

interactive_close()

For jobs which executables are available as Python library, those can also be executed with a library call instead of calling an external executable. This is usually faster than a single core python job. After the interactive execution, the job can be closed using the interactive_close function.

interactive_energy_pot_getter()

interactive_energy_tot_getter()

property interactive_enforce_structure_reset

interactive_fetch()

For jobs which executables are available as Python library, those can also be executed with a library call instead of calling an external executable. This is usually faster than a single core python job. To access the output data during the execution the interactive_fetch function is used.

interactive_forces_getter()

interactive_initialize_interface()

interactive_positions_setter(positions)

run_if_interactive()

For jobs which executables are available as Python library, those can also be executed with a library call instead of calling an external executable. This is usually faster than a single core python job.

run_if_interactive_non_modal()

For jobs which executables are available as Python library, those can also be executed with a library call instead of calling an external executable. This is usually faster than a single core python job.

property structure

Returns:

validate_ready_to_run()

Returns: