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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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Could not get energy #287

Closed allybo closed 1 year ago

allybo commented 1 year ago

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

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 commented 1 year ago

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 commented 1 year ago

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