Closed althea-hansel closed 1 year ago
Hi @althea-hansel – thanks for the report!
What do the <preffix>_orca.out
files look like in the generated folder? This exception is usually raised when something's gone wrong in an external QM package and thus there's isn't much/any to parse by autodE
This was all that was in the *_orca.out
file:
Unrecognized orca command. Run `orca --help` for more info
cool – so it looks like maybe ORCA (the QM package) isn't installed and available in your PATH
environment variable. Instead, the orca
executable being used is this one. How did you install it?
My apologies, I needed to load the orca module. Here is the new output file. The same error is occurring with auto
nice – so that one looks like a generic mpi error. have you loaded the 'right' openmpi module?
I am not sure what you mean by the "right" openmpi module. I have Open MPI v 4.1.1 loaded
sorry – not clear. by 'right' I mean the one that ORCA expects to find e.g. if your ORCA install is built against openmpi v3 then it needs to be that one! (happy to help out here but I'm not sure this is an autodE issue..)
Thank you, I just wanted to make sure that autodE didn't need a specific version. I have been able to sort out the openMPI issue now and the program is running. Thank you for the assistance!
awesome – glad you sorted it out. please feel to reach out with any other questions/problems! oh and any ORCA version above v4.0 should work 👍🏼
Describe the bug Tried running the transition state reaction example, got a
CouldNotGetProperty
exception for "energy"To Reproduce Running with ORCA and XTB. Exception occurs during locate_transition_state() function call.
Expected behavior Expected no exception to occur.
Environment
Additional context