def generate_input(self, sdf_string):
"""Create input files for NWChem.
Args:
sdf_string (str)
"""
xyz_string = sdf2xyz(sdf_string)
coord = xyz_string.split('\n')
string1 = 'title "Molecule DFT geometry optimization"\ngeometry\n'
string2 = 'end \nbasis\n * library '+str(self.basis_set)
string3 = 'end\ndft\n iterations 50\n xc '+str(self.functional)
string4 = 'end\ndriver\n xyz '+prefix_name
string5 = ' loose\nend\ntask dft optimize'
with open('nwchem_molecule.nw', 'w') as f:
f.write(string1)
f.write('\n'.join(coord[2:]))
f.write('\n'+string2)
f.write('\n'+string3)
f.write('\n'+string4)
f.write('\n'+string5)
f.close()
def generate_input(self, sdf_string):
"""Create input files for NWChem.
Args:
sdf_string (str)
"""
xyz_string = sdf2xyz(sdf_string)
coord = xyz_string.split('\n')
string1 = 'title "Molecule DFT geometry optimization"\ngeometry\n'
string2 = 'end \nbasis\n * library '+str(self.basis_set)
string3 = 'end\ndft\n iterations 50\n xc '+str(self.functional)
string4 = 'end\ndriver\n xyz '+prefix_name
string5 = ' loose\nend\ntask dft optimize'
with open('nwchem_molecule.nw', 'w') as f:
f.write(string1)
f.write('\n'.join(coord[2:]))
f.write('\n'+string2)
f.write('\n'+string3)
f.write('\n'+string4)
f.write('\n'+string5)
f.close()
def generate_input(self, sdf_string):
"""Create input files for ORCA.
Args:
sdf_string (str)
"""
xyz_string = sdf2xyz(sdf_string)
coord = xyz_string.split('\n')
string1 = '! '+str(self.commandline)+'\n'
string2 = '! xyzfile\n'
string3 = '%geom MaxIter '+str(self.optsteps)+' end\n'
string4 = '%pal nprocs '+str(self.nprocs)+" end\n"
string5 = '%maxcore '+str(self.memory)+"\n"
string6 = '* xyz '+str(self.chargemult)+'\n'
with open('orca_molecule.inp', 'w') as f:
f.write(string1)
f.write(string2)
f.write(string3)
f.write(string4)
f.write(string5)
f.write(string6)
f.write('\n'.join(coord[2:]))
f.write('*\n')
f.close()
def generate_input(self, sdf_string):
"""Create input files for ORCA.
Args:
sdf_string (str)
"""
xyz_string = sdf2xyz(sdf_string)
coord = xyz_string.split('\n')
string1 = '! '+str(self.commandline)+'\n'
string2 = '! xyzfile\n'
string3 = '%geom MaxIter '+str(self.optsteps)+' end\n'
string4 = '%pal nprocs '+str(self.nprocs)+" end\n"
string5 = '%maxcore '+str(self.memory)+"\n"
string6 = '* xyz '+str(self.chargemult)+'\n'
with open('orca_molecule.inp', 'w') as f:
f.write(string1)
f.write(string2)
f.write(string3)
f.write(string4)
f.write(string5)
f.write(string6)
f.write('\n'.join(coord[2:]))
f.write('*\n')
f.close()
