pyiron_contrib.atomistics.interactive.langevin module

class pyiron_contrib.atomistics.interactive.langevin.Input(input_file_name=None, table_name='input')[source]

Bases: GenericParameters

class to control the generic input for a Sphinx calculation.

Parameters
  • input_file_name (str) – name of the input file

  • table_name (str) – name of the GenericParameters table

load_default()[source]

Loads the default file content

class pyiron_contrib.atomistics.interactive.langevin.LangevinAse(project, job_name)[source]

Bases: InteractiveWrapper

Reference implementation of a thermostat implemented in ASE. While we have multiple implementations of the Langevin thermostat already, this one is using the ASE interface and the Langevin thermostat implemented in ASE. It is therefore a perfect example how other thermostats implemented in ASE can be used inside pyiron.

Parameters
  • project (ProjectHDFio) – 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

handle the input

Type

pyiron.objects.hamilton.md.lammps.Input

run_static()[source]

Static run function, which uses the ASEAdapter to connect the pyiron interactive reference job with the Langevin thermostat implemented in ASE, by setting the ASEAdapter as a replacement of the ASE atoms object.

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.

write_input()[source]

No input is written when using the ASE interface