structopt.common.population.relaxations

class structopt.common.population.relaxations.Relaxations(parameters)

Bases: object

Holds the parameters for each relaxation module and defines a utility function to run the relaxations for each relaxation module.

post_processing()

relax(population)

Relax the entire population using all the input relaxation methods.

Args:

population (Population): the population to relax

(@parallel) Designed to run code that runs differently on different cores. The MPI functionality should be implemented inside these functions.

structopt.common.population.relaxations.LAMMPS.relax(population, parameters)

Relax the entire population using LAMMPS.

Args:

population (Population): the population to relax

(@parallel) Designed to run code that runs differently on different cores. The MPI functionality should be implemented inside these functions.

structopt.common.population.relaxations.hard_sphere_cutoff.relax(population, parameters)

Relax the entire population using a hard-sphere cutoff method.

Args:

population (Population): the population to relax

(@parallel) Designed to run code that runs differently on different cores. The MPI functionality should be implemented inside these functions.