jarvis.tasks.lammps.lammps

Modules for running LAMMPS calculations.

Module Contents

Classes

JobFactory

Class for generic LAMMPS calculations.

LammpsJob

Construct a class representing a LAMMPS job.

class jarvis.tasks.lammps.lammps.JobFactory(name='', pair_style='', pair_coeff='', control_file='')[source]

Bases: object

Class for generic LAMMPS calculations.

all_props_eam_alloy(self, atoms=None, ff_path='', lammps_cmd='', enforce_conventional_structure=True, enforce_c_size=0, extend=1)[source]

Provide generic function for LAMMPS calculations using eam/alloy.

Must provide Atoms class and path to force-field. Args:

atoms : Atoms object

ff_path : inter-atomic potential path

lammps_cmd : LAMMPS executable path

enforce_conventional_structure : whether to enforce conventional cell

enforce_c_size : minimum cell-sizes

extend : used for round-off during making supercells

phonons(self, atoms=None, lammps_cmd='', enforce_c_size=15.0, parameters={})[source]

Make Phonon calculation setup.

class jarvis.tasks.lammps.lammps.LammpsJob(atoms=None, parameters={'pair_style': 'eam/alloy', 'pair_coeff': 'abc.alloy', 'atom_style': 'charge', 'control_file': 'inelast.mod'}, lammps_cmd=None, output_file='lammps.out', stderr_file='std_err.txt', jobname='testt', attempts=5, copy_files=[], element_order=[])[source]

Bases: object

Construct a class representing a LAMMPS job.

to_dict(self)[source]

Convert to a dictionary.

classmethod from_dict(self, d={})[source]

Load from a dictionary.

write_input(self)[source]

Write LAMMPS input files.

run(self)[source]

Run a job with subprocess.

runjob(self)[source]

Constrct a generic LAMMPS job submission.