pyiron.vasp.interactive module¶
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class
pyiron.vasp.interactive.
DFTOutput
[source]¶ Bases:
pyiron.vasp.base.DFTOutput
This class stores the DFT specific output
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log_dict
¶ A dictionary of all tags and values of DFT data
- Type
dict
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class
pyiron.vasp.interactive.
GenericOutput
[source]¶ 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.
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log_dict
¶ A dictionary of all tags and values of generic data (positions, forces, etc)
- Type
dict
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class
pyiron.vasp.interactive.
Output
[source]¶ Bases:
pyiron.vasp.base.Output
Handles the output from a VASP simulation.
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electronic_structure
¶ Gives the electronic structure of the system
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electrostatic_potential
¶ Gives the electrostatic/local potential of the system
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charge_density
¶ Gives the charge density of the system
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class
pyiron.vasp.interactive.
VaspInteractive
(project, job_name)[source]¶ Bases:
pyiron.vasp.base.VaspBase
,pyiron.atomistics.job.interactive.GenericInteractive
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calc_md
(temperature=None, n_ionic_steps=1000, n_print=1, time_step=1.0, retain_charge_density=False, retain_electrostatic_potential=False, **kwargs)[source]¶ 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
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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, ionic_energy_tolerance=None, ionic_force_tolerance=None, volume_only=False)[source]¶ 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_tolerance (float) – Ionic energy convergence criteria (eV)
ionic_force_tolerance (float) – Ionic forces convergence criteria (overwrites ionic energy) (ev/A)
ionic_energy (float) – Same as ionic_energy_tolerance (deprecated)
ionic_forces (float) – Same as ionic_force_tolerance (deprecated)
volume_only (bool) – Option to relax only the volume (keeping the relative coordinates fixed
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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
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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.
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property
interactive_enforce_structure_reset
¶
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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.
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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.
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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.
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property
structure
¶ Returns:
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