pyxtal.interface.lammpslib module

ASE LAMMPS Calculator Library Version

class pyxtal.interface.lammpslib.LAMMPS_collections(temp=500)

Bases: object

A class to provide the lammps input file

class pyxtal.interface.lammpslib.LAMMPSlib(lmp, lmpcmds=None, path='tmp', molecule=False, lmp_file=None, calc_type='single', *args, **kwargs)

Bases: Calculator

calculate(atoms)

prepare lammps .in file and data file write_lammps_data(filename, self.atoms, )

get_forces(atoms)

get_potential_energy(atoms, force_consistent=False)

get_stress(atoms)

update(atoms)

write_lammps_data(atoms)

write_lammps_data_water(atoms)

Lammps input only for water model

write_lammps_in()

pyxtal.interface.lammpslib.convert_cell(ase_cell)

Convert a parallelepiped (forming right hand basis) to lower triangular matrix LAMMPS can accept. This function transposes cell matrix so the bases are column vectors

pyxtal.interface.lammpslib.is_upper_triangular(arr, atol=1e-08)

test for upper triangular matrix based on numpy

pyxtal.interface.lammpslib.opt_lammpslib(struc, lmp, parameters=None, mask=None, logfile='-', path='tmp', calc_type=None, lmp_file=None, molecule=False, method='FIRE', fmax=0.01, opt_cell=False, a=0.1, steps=500)

mask: [1, 1, 1, 1, 1, 1], a, b, c, alpha, beta, gamma

[1, 1, 0, 0, 0, 1]

pyxtal.interface.lammpslib.run_lammpslib(struc, lmp, parameters=None, path='tmp', calc_type=None, lmp_file=None, molecule=False, method='opt', temp=300, steps=10000, comp_z=None, min_style='cg')