Hello,
I have a personalized fork of aiida-nwchem to make workflows. I am currently running aiida v2.2.2. The issue I am seeing is that after including a new functionality to my workflow, a frequency calculation, it sometimes will go all the way through the workflow giving a finished state and other times will crash at the newly included functionality saying:
05/05/2023 11:51:27 AM <3201582> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [976976|NwchemBaseWorkChain|results]: required output 'output_parameters' was not an output of NwchemCalculation<976977> (or an incorrect class/output is being exposed).
Like I said, it works sometimes and I can literally rerun the exact same script back to back and get different results. I currently have caching enabled for nwchem calculations as well to help accelerate the testing.
Some things I have attempted to do to remedy the situation is making sure I don't have any rogue daemons running else where. I haven't been able to detect them at this point. I do a full restart of the daemon doing reentry scan; verdi daemon restart --reset. Additionally, I asked to have the RabbitMQ service restarted as initially I was running things on a server that had been upgraded from TOSS3 to TOSS4 and wasn't sure if this caused issues. I have installed in a new python environment as well.
If there are any thoughts of what might be causing this or if I can provide more information please let me know. Thanks.
Nathan