pyxtal.interface.gulp module
- class pyxtal.interface.gulp.GULP(struc, label='_', path='tmp', ff='reaxff', pstress=None, opt='conp', steps=1000, exe='gulp', input='gulp.in', output='gulp.log', dump=None, symmetry=False, labels=None, timeout=3600)[source]
Bases:
object
A calculator to perform atomic structure optimization in GULP
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
- class pyxtal.interface.gulp.GULP_OC(struc, label='_', ff='gaff2', bond_type=False, opt='conp', steps=1000, stepmx=0.001, exe='gulp', atom_info=None, input='gulp.in', output='gulp.log', dump=None, folder='.')[source]
Bases:
object
A calculator to perform oragnic crystal structure optimization in GULP
- Parameters:
struc – structure object generated by Pyxtal
ff – path of forcefield lib, e.g., gaff
bond_type – specify the bond type or not (GULP can detect it automatically)
opt – e.g., conv, conp, single
steps – number of steps, int, e.g., 1000
exe – int, the way to call gulp executable
atom_info – atomic labels/charges
input – gulp input file name
output – gulp output file name
dump – dumped gulp file name