def make(filename, st):
gio = gulp.GulpIO()
gc = gulp.GulpCaller('gulp')
gin = gio.buckingham_input(st, ('optimise', 'conp', 'qok'))
gout = gc.run(gin)
energy = gio.get_energy(gout)
relax_structure = gio.get_relaxed_structure(gout)
print(filename, energy)
relax_structure.to('POSCAR', filename=filename)
def __init__(self, header_file, potential_file, geometry):
"""
Makes a GulpEnergyCalculator.
Args:
header_file: the path to the gulp header file
potential_file: the path to the gulp potential file
geometry: the Geometry of the search
Precondition: the header and potential files exist and are valid
"""
self.name = 'gulp'
# the paths to the header and potential files
self.header_path = header_file
self.potential_path = potential_file
# read the gulp header and potential files
with open(header_file, 'r') as gulp_header_file:
self.header = gulp_header_file.readlines()
with open(potential_file, 'r') as gulp_potential_file:
self.potential = gulp_potential_file.readlines()
# for processing gulp input and output
self.gulp_io = gulp_caller.GulpIO()
# whether the anions and cations are polarizable in the gulp potential
self.anions_shell, self.cations_shell = self.get_shells()
# determine which lattice parameters should be relaxed
# and make the corresponding flags for the input file
#
# relax a, b, c, alpha, beta, gamma
if geometry.shape == 'bulk':
self.lattice_flags = None
# relax a, b and gamma but not c, alpha and beta
elif geometry.shape == 'sheet':
self.lattice_flags = ' 1 1 0 0 0 1'
# relax c, but not a, b, alpha, beta and gamma
elif geometry.shape == 'wire':
self.lattice_flags = ' 0 0 1 0 0 0'
# don't relax any of the lattice parameters
elif geometry.shape == 'cluster':
self.lattice_flags = ' 0 0 0 0 0 0'
import pymatgen.command_line.gulp_caller as gc
gio = gc.GulpIO()
s: gc.Structure = gc.Structure.from_file('POSCAR')
gin = gio.buckingham_input(gc.Structure.from_file('POSCAR'), ['conv', 'opti'],
library='woodley.lib',
valence_dict={
gc.Element.Pb: 1,
gc.Element.Ti: 4
})
with open('gin', 'w') as f:
f.write(gin)