pyxtal.interface.gulp module

class pyxtal.interface.gulp.GULP(struc, label='_', path='tmp', ff='reax', pstress=None, opt='conp', steps=1000, exe='gulp', input='gulp.in', output='gulp.log', dump=None, symmetry=False, labels=None)

Bases: object

This is a calculator to perform structure optimization in GULP At the moment, only inorganic crystal is considered

Args:

struc: structure object generated by Pyxtal ff: path of forcefield lib opt: conv, conp, single pstress (float): external pressure steps (int): relaxation steps symm (bool): whether or not impose the symmetry

clean()

execute()

read()

run(clean=True)

set_catlow()

set the atomic label for catlow potentials O_O2- general O2- species O_OH oxygen in hydroxyl group H_OH hydrogen in hydroxyl group

to_ase()

to_pymatgen()

to_pyxtal()

write()

pyxtal.interface.gulp.optimize(struc, ff, optimizations=['conp', 'conp'], exe='gulp', pstress=None, path='tmp', label='_', clean=True, adjust=False)

Multiple calls

pyxtal.interface.gulp.single_optimize(struc, ff, steps=1000, pstress=None, opt='conp', exe='gulp', path='tmp', label='_', clean=True, symmetry=False, labels=None)