-
Notifications
You must be signed in to change notification settings - Fork 5
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Misleading error message from serializer when passing StructureData
instead of Atoms
#163
Comments
@GeigerJ2. Thanks for reporting the issue. Could you fix it? btw. There are two EOS examples for quantum espresso; one is using |
Hi @superstar54, sure, I'll see when I get around implementing a fix. Yes, I saw the one using the ASE espresso calculator, but wasn't aware of the one using |
using aiida-quantumespresso CalcJob:Source code: https://github.com/superstar54/workgraph-collections/blob/main/workgraph_collections/qe/eos.py using ASE espresso calculationSource code: https://github.com/superstar54/workgraph-collections/blob/main/workgraph_collections/ase/espresso/eos.py
Yes |
Cheers, thanks for the pointers! <3 Now, ideally, we wouldn't rely on |
I just tried running the
eos
WorkGraph
fromworkgraph_collections
and ended up passing aStructureData
where anAtoms
object should have been passed. The traceback I got (see below) was a bit misleading, and led me to think there was something wrong with my other inputs, e.g., themetadata
dictionary (that is, until I printed the actual offendingdata
object in theValueError
). AsStructureData
doesn't have a.value
property, the exception was triggered and assumed it wasn't an AiiDA data type. Maybe the check can be further refined here, or at least the object added in the exception for easier debugging.Tasks
The text was updated successfully, but these errors were encountered: