materials-consortia / optimade-tutorial-exercises Goto Github PK

Following #9, we should remove the workaround for pymatgen which may be confusing to people doing the tutorial.

At the end of the demonstration-pymatgen-for-optimade-queries tutorial, there is a code block with the following line:
example_snl.data['_optimade']['_odbx_thermodynamics']
After executing this line, I however get the error:

KeyError Traceback (most recent call last)
/tmp/ipykernel_247/47798912.py in
----> 1 example_snl.data['_optimade']['_odbx_thermodynamics']
KeyError: '_odbx_thermodynamics'

If I do print(example_snl.data) it shows that the ['_optimade'] field is empty.
This is not surprising, as the executed query was :
https://optimade.odbx.science/v1/structures?filter=(nelements=2)&response_fields=lattice_vectors,cartesian_site_positions,species,species_at_sites

The _odbx_thermodynamics field is missing from the response_fields.

I am therefore wondering whether this is a bug in the OptimadeRester or that the person who wrote the tutorial did not properly understand how the OptimadeRester should work. I did not find anything about the OptimadeRester retrieving database specific fields in the pymatgen documentation.

It seems that Binder no longer loads numpy for exercise7-oqmd-optimade-tutorial.ipynb
I'll try to figure out why this happens this weekend.
In the meantime people should use Colab or run the Jupyter notebook locally.