pymatlammps

Barebones interface between pymatgen and PyLammps API

...because the lammps module in pymatgen is too clunky?

Currently only implemented convenience methods for bulk structures to run static calculations and energy minimization because that is currently all I need this for...but if more is needed you get the idea.

So far this is the gist:

from pymatgen import Structure, Lattice
from pymatlammps import PyMatLammps

pml = PyMatLammps()
structure = Structure.from_spacegroup('Fm-3m', Lattice.cubic(2.0),
                                      ['Au'], [[0, 0, 0]])
pml.set_structure(structure)
pml.set_pair_potential(['lj/cut', 4.0], ['Au', 'Au', 1.2, 1.5, 3.0])

energy = pml.get_potential_energy()
pml.optimize_structure(box_tol=1E-12, max_cycles=1000)
optim_energy = pml.get_potential_energy()
relaxed_structure = pml.get_structure()

Additionally, some very minimal implementations of classes to launch calcs using atomate + Fireworks:

from pymatgen import Structure, Lattice
from fireworks import Workflow, LaunchPad
from pymatlammps.atomate import OptimizeStructureFW

structure = Structure.from_spacegroup('Fm-3m', Lattice.cubic(2.0),
                                      ['Au'], [[0, 0, 0]])

coeffs = [['Au', 'Au', 1.2, 1.5, 3.0]]
pot_params = {'type': 'pair', 'style': ['lj/cut', 3.0], 'coeffs': coeffs}
wf = Workflow([OptimizeStructureFW(structure, pot_params)])

launchpad = LaunchPad.auto_load()
launchpad.add_wf(wf)