pyiron.thermodynamics.interfacemethod module

pyiron.thermodynamics.interfacemethod.analyse_minimized_structure(ham)

pyiron.thermodynamics.interfacemethod.calc_temp_iteration(basis, temperature_next, project_parameter, timestep, nve_run_time_steps, fit_range, center, debug_plot=True)

pyiron.thermodynamics.interfacemethod.check_for_holes(temperature_next, strain_value_lst, nve_run_time_steps, project_parameter, debug_plot=True)

pyiron.thermodynamics.interfacemethod.create_job_template(job_name, structure, project_parameter)

pyiron.thermodynamics.interfacemethod.fix_iso(job)

pyiron.thermodynamics.interfacemethod.fix_z_dir(job)

pyiron.thermodynamics.interfacemethod.freeze_one_half(basis)

pyiron.thermodynamics.interfacemethod.generate_random_seed(project_parameter)

pyiron.thermodynamics.interfacemethod.generate_structure(project_parameter)

pyiron.thermodynamics.interfacemethod.get_center_point(strain_result_lst=None, pressure_result_lst=None, center=None)

pyiron.thermodynamics.interfacemethod.get_initial_melting_temperature_guess(project_parameter, ham_minimize_vol, temperature_next=None)

pyiron.thermodynamics.interfacemethod.get_nve_job_name(temperature_next, strain, steps_lst, nve_run_time_steps)

pyiron.thermodynamics.interfacemethod.get_press(ham, step=20)

pyiron.thermodynamics.interfacemethod.get_strain_lst(fit_range=0.02, points=21, strain_result_lst=None, pressure_result_lst=None, center=None)

pyiron.thermodynamics.interfacemethod.get_voronoi_volume(temperature_next, strain_lst, nve_run_time_steps, project_parameter)

pyiron.thermodynamics.interfacemethod.half_velocity(job, temperature)

pyiron.thermodynamics.interfacemethod.initialise_iterators(project_parameter)

pyiron.thermodynamics.interfacemethod.minimize_pos(structure, project_parameter, max_iter=1000)

pyiron.thermodynamics.interfacemethod.minimize_vol(structure, project_parameter, max_iter=1000)

pyiron.thermodynamics.interfacemethod.next_calc(structure, temperature, project_parameter, run_time_steps=10000)

pyiron.thermodynamics.interfacemethod.next_step_funct(number_of_atoms, key_max, structure_left, structure_right, temperature_left, temperature_right, distribution_initial_half, structure_after_minimization, run_time_steps, project_parameter)

pyiron.thermodynamics.interfacemethod.npt_liquid(temperature_solid, temperature_liquid, basis, project_parameter, timestep=1.0)

pyiron.thermodynamics.interfacemethod.npt_solid(temperature, basis, project_parameter, timestep=1.0)

pyiron.thermodynamics.interfacemethod.plot_equilibration(temperature_next, strain_lst, nve_run_time_steps, project_parameter, debug_plot=True)

pyiron.thermodynamics.interfacemethod.plot_melting_point_prediction(strain_value_lst, pressure_value_lst, temperature_value_lst, boundary_value=0.25, debug_plot=True)

pyiron.thermodynamics.interfacemethod.plot_solid_liquid_ratio(temperature_next, strain_lst, nve_run_time_steps, project_parameter, debug_plot=True)

pyiron.thermodynamics.interfacemethod.ratio_selection(strain_lst, ratio_lst, pressure_lst, temperature_lst, ratio_boundary, debug_plot=True)

pyiron.thermodynamics.interfacemethod.remove_selective_dynamics(basis)

pyiron.thermodynamics.interfacemethod.round_temperature_next(temperature_next)

pyiron.thermodynamics.interfacemethod.set_server(job, project_parameter)

pyiron.thermodynamics.interfacemethod.setup_liquid_job(job_name, basis, temperature, project_parameter, timestep=1.0)

pyiron.thermodynamics.interfacemethod.strain_circle(basis_relative, temperature_next, nve_run_time_steps, project_parameter, timestep=1.0, strain_result_lst=None, pressure_result_lst=None, center=None, fit_range=0.02)

pyiron.thermodynamics.interfacemethod.validate_convergence(pr, temperature_left, temperature_next, temperature_right, enable_iteration, timestep_iter, timestep_lst, timestep, fit_range_iter, fit_range_lst, fit_range, nve_run_time_steps_iter, nve_run_time_steps_lst, nve_run_time_steps, strain_result_lst, pressure_result_lst, step_count, step_dict, boundary_value, ratio_boundary, convergence_goal, output_file='melting.json')