pwtools.calculators.Lammps

class pwtools.calculators.Lammps(**kwds)[source]

Bases: FileIOCalculator, CalculatorBase

LAMMPS calculator.

Only for single-point calculations, no MD, i.e. run a single energy+force calculation for the input structure.

Examples

Define a calculator object:

>>> calc = Lammps(label='lmp',
>>>               directory='/path/to/calculation/dir',
...               pair_style='tersoff',
...               pair_coeff='* * /path/to/potential/dir/AlN.tersoff Al N',
...               command='lmp < lmp.in > lmp.out 2>&1',
...               )
>>> at=crys.Structure(...).get_ase_atoms(pbc=True)
>>> at.set_calculator(calc)
>>> at.get_potential_energy()
__init__(**kwds)[source]
Parameters:

parameters (All)

Methods

fill_infile_templ()

Replace all placeholders in self.infile_templ.

init_params_from_input(kwds)

Set self.parameters = self.default_parameters and update with input keyword arguments kwds.

read_results()

write_input(atoms[, properties, system_changes])

Attributes

default_parameters

implemented_properties

infile_templ