Diels_Alder in the repository is showing an error

[joelBrelson]

Hi, I've facing an error while running the autode code.
Traceback (most recent call last):
File "diels_alder.py", line 6, in
rxn.calculate_reaction_profile()
File "/home/ubuntu/joel/autodE/autode/utils.py", line 433, in wrapped_function
return func(*args, **kwargs)
File "/home/ubuntu/joel/autodE/autode/reactions/reaction.py", line 168, in calculate_reaction_profile
calculate(self)
File "/home/ubuntu/joel/autodE/autode/utils.py", line 239, in wrapped_function
result = func(*args, **kwargs)
File "/home/ubuntu/joel/autodE/autode/reactions/reaction.py", line 156, in calculate
reaction.find_lowest_energy_conformers()
File "/home/ubuntu/joel/autodE/autode/utils.py", line 668, in wrapped_function
result = func(reaction)
File "/home/ubuntu/joel/autodE/autode/reactions/reaction.py", line 629, in find_lowest_energy_conformers
mol.find_lowest_energy_conformer(hmethod=h_method)
File "/home/ubuntu/joel/autodE/autode/utils.py", line 239, in wrapped_function
result = func(*args, **kwargs)
File "/home/ubuntu/joel/autodE/autode/species/species.py", line 1447, in find_lowest_energy_conformer
self.conformers.optimise(hmethod)
File "/home/ubuntu/joel/autodE/autode/conformers/conformers.py", line 306, in optimise
return self._parallel_calc("optimise", method, keywords)
File "/home/ubuntu/joel/autodE/autode/conformers/conformers.py", line 288, in _parallel_calc
self[idx] = res.result()
File "/home/ubuntu/anaconda3/envs/ade_2/lib/python3.8/concurrent/futures/_base.py", line 444, in result
return self.__get_result()
File "/home/ubuntu/anaconda3/envs/ade_2/lib/python3.8/concurrent/futures/_base.py", line 389, in __get_result
raise self._exception
autode.exceptions.CouldNotGetProperty: Could not get energy
this is the error message that i've been getting i've been using the orca 6.0 for the h method xtb for the l_method the sn2 exampe given ran successfully without any issue can anyone tell where i've been going wrong please.

[t-young31]

Hi @joelBrelson!

It looks like the output file parsing hasn’t been able to get the energy from the orca/xtb output. This might be an orca v6 compatibility problem, or a convergence issue, or a resource exhaustion problem etc. If you have a look at the last output file generated there should be some clues and we can try and pin it down

Cheers!