import autode
from autode import Calculation
test_mol = autode.Molecule(smiles='CO')
hess_calc = Calculation(
name=f"test_hess",
molecule=test_mol,
method=autode.methods.XTB(),
keywords=autode.methods.XTB().keywords.hess,
n_cores=4
)
hess_calc.run()
hess_calc.clean_up(force=True, everything=True)
produces this output -
TypeError Traceback (most recent call last)
Cell In[30], line 11
3 hess_calc = Calculation(
4 name=f"test_hess",
5 molecule=test_mol,
(...)
8 n_cores=4
9 )
10 hess_calc.run()
---> 11 hess_calc.clean_up(force=True, everything=True)
File E:\autodE\autode\calculations\calculation.py:134, in Calculation.clean_up(self, force, everything)
122 def clean_up(self, force: bool = False, everything: bool = False) -> None:
123 """
124 Clean up input and output files, if Config.keep_input_files is False
125 (and not force=True)
(...)
132 everything (bool): Remove both input and output files
133 """
--> 134 return self._executor.clean_up(force, everything)
File E:\autodE\autode\calculations\executors.py:205, in CalculationExecutor.clean_up(self, force, everything)
202 for filename in set(filenames):
204 try:
--> 205 os.remove(filename)
206 except FileNotFoundError:
207 logger.warning(f"Could not delete {filename} it did not exist")
TypeError: remove: path should be string, bytes or os.PathLike, not NoneType
However, this error does not happen if I use autode.methods.ORCA(). I haven't checked other methods, but it seems with xTB at least, one filename is None.
Example:
produces this output -
However, this error does not happen if I use
autode.methods.ORCA()
. I haven't checked other methods, but it seems with xTB at least, one filename is None.OS: Windows 10