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
- 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.