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