pyiron.sphinx.interactive module

class pyiron.sphinx.interactive.SphinxInt2(project, job_name)[source]

Bases: pyiron.sphinx.interactive.SphinxInteractive

class pyiron.sphinx.interactive.SphinxInteractive(project, job_name)[source]

Bases: pyiron.sphinx.base.SphinxBase, pyiron.atomistics.job.interactive.GenericInteractive

calc_minimize(electronic_steps=None, ionic_steps=None, max_iter=None, pressure=None, algorithm=None, retain_charge_density=False, retain_electrostatic_potential=False, ionic_energy=None, ionic_forces=None, volume_only=False)[source]

Function to setup the hamiltonian to perform ionic relaxations using DFT. The convergence goal can be set using either the iconic_energy as an limit for fluctuations in energy or the iconic_forces. :param retain_electrostatic_potential: :param retain_charge_density: :param algorithm: :param pressure: :param max_iter: :param electronic_steps: maximum number of electronic steps per electronic convergence :type electronic_steps: int :param ionic_steps: maximum number of ionic steps :type ionic_steps: int :param ionic_energy: convergence goal in terms of energy (optional) :type ionic_energy: float :param ionic_forces: convergence goal in terms of forces (optional) :type ionic_forces: float

calc_static(electronic_steps=400, blockSize=8, dSpinMoment=1e-08, algorithm=None, retain_charge_density=False, retain_electrostatic_potential=False)[source]

Function to setup the hamiltonian to perform static SCF DFT runs

Parameters:
  • retain_electrostatic_potential
  • retain_charge_density
  • algorithm
  • electronic_steps (int) – maximum number of electronic steps, which can be used to achieve convergence
coarse_run
get_structure(iteration_step=-1, wrap_atoms=True)[source]

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

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()[source]
interactive_energy_tot_getter()[source]
interactive_fetch()[source]

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()[source]
interactive_initialize_interface()[source]
interactive_magnetic_forces_getter()[source]
interactive_positions_getter()[source]
interactive_positions_setter(positions)[source]
interactive_spin_constraints_getter()[source]
interactive_spin_constraints_setter(spins)[source]
interactive_spins_getter()[source]
run_if_interactive()[source]

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()[source]

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.

structure

type: Returns