jarvis.io.lammps.inputs

Module for writing LAMMPS input files.

Module Contents

Classes

LammpsData	Construct Lammps data file.
LammpsInput	Construct LAMMPS input.

class jarvis.io.lammps.inputs.LammpsData(lammps_box=[], species=[], charges=[], cart_coords=[], element_order=[])

Bases: object

Construct Lammps data file.

lammps_to_atoms()

Convert Lammps data to Atoms object.

atoms_to_lammps(atoms, origin=(0, 0, 0))

Convert Atoms object to Lammps data.

read_data(filename='lammps.data', element_order=[], potential_file='pot.mod', verbose=True, has_charges=True)

Read Lammps data file.

write_file(filename='lammps.data')

Write Lammps data input file.

to_dict()

Convert the infor to a dictionary.

classmethod from_dict(d={})

Construct from a dictionary.

__repr__(indent=4)

Print method.

class jarvis.io.lammps.inputs.LammpsInput(LammpsDataObj=None, pbc=['p', 'p', 'p'])

Bases: object

Construct LAMMPS input.

to_dict()

Convert to a dictionary.

classmethod from_dict(d={})

Costruct class from a dictionary.

write_lammps_in(lammps_in='init.mod', lammps_in1='potential.mod', lammps_in2='in.main', lammps_trj=None, lammps_data=None, parameters={})

Write lammps input file.

From ase with custom modifications LAMMPS input is devided into three parts

Args:

lammps_in: generally”init.mod”, with unit and conversion factor information

lammps_in1: generally “potential.mod”, with force-field/potential style and element type information

lammps_in2: generally “in.elastic”, a generic main input file to be fed in LAMMPS usin lmp_*<…,parameters[‘exec’]

parameters: input parameters