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()