jarvis.tasks.lammps package

Submodules

jarvis.tasks.lammps.lammps module

Modules for running LAMMPS calculations.

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

Make Phonon calculation setup.

class jarvis.tasks.lammps.lammps.LammpsJob(atoms=None, parameters={'atom_style': 'charge', 'control_file': 'inelast.mod', 'pair_coeff': 'abc.alloy', 'pair_style': 'eam/alloy'}, 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.

classmethod from_dict(d={})[source]

Load from a dictionary.

run()[source]

Run a job with subprocess.

runjob()[source]

Constrct a generic LAMMPS job submission.

to_dict()[source]

Convert to a dictionary.

write_input()[source]

Write LAMMPS input files.

Module contents

Modules for high-throughput LAMMPS calculations.