Could not get energy

[IannLiu]

To reproduce:

import autode as ade
ade.Config.n_cores = 16

r1 = ade.Reactant(name='reactant1', smiles='C=C(C)C(=O)O')
r2 = ade.Reactant(name='reactant2', smiles='O')
p = ade.Product(name='product', smiles='C=C(C)C(O)(O)O')

reaction = ade.Reaction(r1, r2, p, name='dehydro')
reaction.calculate_reaction_profile()

Error occurred from reaction.find_lowest_energy_conformers(). Here is the output file at the conformers file:

# reactant1_conf0_opt_orca.out:
The following are not valid: reactant1_conf0_opt_orca.inp
Another screen reader process is already running for this session.
Run “orca --replace” to replace that process with a new one.
# reactant1_conf1_opt_orca.out:
The following are not valid: reactant1_conf1_opt_orca.inp
Another screen reader process is already running for this session.
Run “orca --replace” to replace that process with a new one.

The calculation can be normally terminated by running reactant1_conf0_opt_orca.inp and reactant1_conf1_opt_orca.inp one by one.

[t-young31]

Hi @IannLiu – it looks like autodE might be picking up orca the screen reader rather than orca the QM package. You should be able to fix this by adding the directory containing the latter executable is in your PATH environment variable, so that

which orca

shows the correct path

[IannLiu]

Hi @IannLiu – it looks like autodE might be picking up orca the screen reader rather than orca the QM package. You should be able to fix this by adding the directory containing the latter executable is in your PATH environment variable, so that

@t-young31 Thanks. I had added the orca path in my environment variable but the python can't load the correct environment variable correctly. To fix this, I removed the orca the screen reader (it seems to be useless) and added the path of orca QM package to os.environ.