Autode error "Could not get energy" for the XTB calculation

ATsybizova commented 2 months ago

Hi! I am facing a strange problem with autodE on a Linux cluster. The error CouldNotGetProperty(energy)occurs whenever I use method = librxn.Method.XTB, and the calculation finishes fine with any DFT method, e.g. librxn.Method.BP86 with exactly the same input file:

rxn_name = "Diels-Alder" # no spaces
rxn_smiles = "C=CC=C.C=C>>C1=CCCCC1"
rxn_solvent = "toluene"
rxn_temperature = 298.15
n_cores = 4
memory_per_core = 1024 # in MB
method = librxn.Method.XTB
rxn = librxn.calculate_reaction_profile(rxn_smiles, rxn_solvent, rxn_temperature, rxn_name,
                                        n_cores, memory_per_core, method)

Environment

Operating System: Linux CentOS 7
Python version: 3.11.3
autodE version: 1.3.5
xTB version: 6.6.0

Additional context I have checked previous reports #135 and #132, but haven't found the solution.

t-young31 commented 2 months ago

Hi @ATsybizova – I can't reproduce this because I'm not sure what librxn is. Would you mind adding a minimal script, including all the imports? Thanks

ATsybizova commented 2 months ago

Hi @t-young31, I am sorry, I have posted the issue onto the wrong channel. I have meant to ask a different group: https://github.com/pultar/icc-2023/issues/7

duartegroup / autodE

Autode error "Could not get energy" for the XTB calculation #335