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)[source]¶

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

clean()[source]¶

execute()[source]¶

read()[source]¶

run(clean=True)[source]¶

to_ase()[source]¶

to_pymatgen()[source]¶

to_pyxtal()[source]¶

write()[source]¶

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

pyxtal.interface.gulp.single_optimize(struc, ff, pstress=None, opt='conp', exe='gulp', path='tmp', label='_', clean=True)[source]¶