def write_input_files_to_path(self): """ Simply write files to path """ if self.initial_structure: self.initial_structure.to_poscar_file_path(Path.clean(self.path, 'POSCAR')) elif not Path.exists(self.contcar_path): raise Exception("Neither an initial structure nor an existing contcar path have been provided. Nowhere to get the structure.") else: Path.copy(self.contcar_path, self.get_extended_path('POSCAR')) for file_path in [self.chargecar_path, self.wavecar_path]: if Path.exists(file_path): Path.copy(file_path, self.path) self.initial_incar.write_to_path(Path.join(self.path, 'INCAR')) if self.initial_kpoints: self.initial_kpoints.write_to_path(Path.join(self.path, 'KPOINTS')) elif 'kspacing' not in self.incar: raise Exception("If no kpoints is provided, must have kspacing parameter in incar set") self.initial_potcar.write_to_path(Path.join(self.path, 'POTCAR')) self.submission_script_file.write_to_path(Path.join(self.path, 'submit.sh'))
def write_input_files_to_path(self, structure, incar, kpoints, potcar, submission_script_file, wavecar_path, chargecar_path): """ Simply write files to path """ structure.to_poscar_file_path(Path.clean(self.path, 'POSCAR')) incar.write_to_path(Path.clean(self.path, 'INCAR')) if kpoints: kpoints.write_to_path(Path.clean(self.path, 'KPOINTS')) elif 'kspacing' not in incar: raise Exception("If no kpoints is provided, must have kspacing parameter in incar set") potcar.write_to_path(Path.clean(self.path, 'POTCAR')) submission_script_file.write_to_path(Path.clean(self.path, 'submit.sh')) if wavecar_path and Path.exists(wavecar_path): Path.copy(wavecar_path, self.get_extended_path('WAVECAR')) if chargecar_path and Path.exists(chargecar_path): Path.copy(chargecar_path, self.get_extended_path('CHARGECAR'))