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'))