pyiron_contrib.atomistics.interactive.montecarlo module

class pyiron_contrib.atomistics.interactive.montecarlo.MonteCarloInput(input_file_name=None)[source]

Bases: GenericParameters

Input class for the ExampleJob based on the GenericParameters class.

Parameters: input_file_name (str) – Name of the input file - optional

load_default()[source]: Loading the default settings for the input file.

class pyiron_contrib.atomistics.interactive.montecarlo.MonteCarloMaster(project, job_name)[source]

Bases: InteractiveWrapper

A reference implementation for Lattice Monte Carlo Simulation. To understand Monte Carlo Simulation we highly recommend implementing your own Monte Carlo Method, still this is a reference implementation to compare your results. On a predefined lattice, the atoms are inserted as interstitials and the energy is calculated using a quantum engine, which can be set as reference job.

Parameters

project (ProjectHDFio) – ProjectHDFio instance which points to the HDF5 file the job is stored in
job_name (str) – name of the job, which has to be unique within the project

input

handles the input

Type: pyiron_base.GenericParameters

structure_lattice

Crystal Lattice

Type: pyiron.atomistics.structure.atoms.Atoms

structure_sublattice

Crystal Lattice of interstitial positions

Type: pyiron.atomistics.structure.atoms.Atoms

ref_job

atomistic interpreter used to evaluate structures

Type: pyiron.atomistics.job.atomistic.AtomisticGenericJob

db_entry()[source]

Generate the database entry for the monte carlo calculation, based on the initial concentration

Returns: db_dict
Return type: (dict)

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

run_static()[source]: Loop over the temperatures defined in the input and for each temperature calculate n rounds as defined in the input, finally during each round call the monte carlo calculation.

set_input_to_read_only()[source]: This function enforces read-only mode for the input classes, but it has to be implement in the individual classes.

property structure_lattice: Lattice structure - defining the matrix

property structure_sublattice: Atomistic crystal structure of all possible interstital positions

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]: Validate the calculation is ready to run - in particular check that both the lattice structure and the sublattice structure are defined.

write_input()[source]: No input files are written - they are not required for this job