Could not get energy

[allybo]

Describe the bug

Could not get energy when running the DA example

To Reproduce

import autode as ade
ade.Config.n_cores = 8
reaction = ade.Reaction('C=CC=C.C=C>>C1C=CCCC1', name='diels_alder')
reaction.calculate_reaction_profile()

Expected behavior

Generate rxn profile

Environment

• Operating System: Linux on Aleph
• Python version: Python 3.9.17
• autodE version: 1.4.0

Additional context

concurrent.futures.process._RemoteTraceback:
"""
Traceback (most recent call last):
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/concurrent/futures/process.py", line 246, in _process_worker
r = call_item.fn(*call_item.args, **call_item.kwargs)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/conformers/conformers.py", line 25, in _calc_conformer
getattr(conformer, calc_type)(
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/conformers/conformer.py", line 108, in optimise
super().optimise(
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/utils.py", line 378, in wrapped_function
return func(*args, **kwargs)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/species/species.py", line 1226, in optimise
calc.run()
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/calculations/calculation.py", line 122, in run
self._executor.run()
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/calculations/executors.py", line 85, in run
self.set_properties()
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/utils.py", line 473, in wrapped_function
return func(*args, **kwargs)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/calculations/executors.py", line 158, in set_properties
self.molecule.energy = self.method.energy_from(self)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/wrappers/methods.py", line 213, in energy_from
energy = self._energy_from(calc)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/wrappers/XTB.py", line 249, in _energy_from
raise CouldNotGetProperty(name="energy")
autode.exceptions.CouldNotGetProperty: Could not get energy
"""

The above exception was the direct cause of the following exception:

Traceback (most recent call last):
File "/home/aleph/fd/wadh4597/aldehyde_interconversion/rxn_4py.py", line 14, in
rxn.calculate_reaction_profile()
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/utils.py", line 440, in wrapped_function
return func(*args, **kwargs)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/reactions/reaction.py", line 162, in calculate_reaction_profile
calculate(self)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/utils.py", line 242, in wrapped_function
result = func(*args, **kwargs)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/reactions/reaction.py", line 150, in calculate
reaction.find_lowest_energy_conformers()
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/utils.py", line 679, in wrapped_function
result = func(reaction)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/reactions/reaction.py", line 617, in find_lowest_energy_conformers
mol.find_lowest_energy_conformer(hmethod=h_method)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/utils.py", line 242, in wrapped_function
result = func(*args, **kwargs)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/species/species.py", line 1419, in find_lowest_energy_conformer
self.conformers.optimise(method=lmethod)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/conformers/conformers.py", line 310, in optimise
return self._parallel_calc("optimise", method, keywords)
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/site-packages/autode/conformers/conformers.py", line 292, in _parallel_calc
self[idx] = res.result()
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/concurrent/futures/_base.py", line 446, in result
return self.__get_result()
File "/u/fd/wadh4597/miniconda3/envs/autode_env/lib/python3.9/concurrent/futures/_base.py", line 391, in __get_result
raise self._exception
autode.exceptions.CouldNotGetProperty: Could not get energy

[t-young31]

Hey @allybo – this looks like an electronic structure calculation has failed. Probably worth looking in the output files, if you have them. Which low and high-level methods are you using? (orca/xtb?) I'd be surprised if this doesn't work as it was run as part of the benchmark for the previous release

[t-young31]

closing due to inactivity - feel free to reopen if it's still an issue!