search

Materials-Consortia / optimade-tutorial-exercises

Tutorial exercises for the OPTIMADE API
https://optimade.org
MIT License
15 stars 7 forks source link

Added AFLOW-specific exercise 6 #3

Closed ctoher closed 2 years ago

ctoher commented 2 years ago

I added a 6th exercise focused on using OPTIMADE to search AFLOW using structural prototypes - I'll be going through these exercises during my presentation.

Best regards

Cormac.

blokhin commented 2 years ago

Isn't it a typo: _aflow_aflow_prototype_label_relax?

ml-evs commented 2 years ago

Awesome, thanks for this @ctoher. Hopefully other databases will add similar exercises. I will merge this and then restructure the exercise in the same format as the others (inside the Jupyter notebook).

Isn't it a typo: _aflow_aflow_prototype_label_relax?

I think the field is specfically the AFLOW prototype (aflow_prototype_label) so with the _aflow prefix it looks weird but correct.

ctoher commented 2 years ago

Yes, the keyword in AFLOW is aflow_prototype_label_relax, so in OPTIMADE you add the _aflow_ prefix and you end up with the double aflow. It looks weird, but when we came up with the new prototype labeling system, we already had a keyword called prototype, so the new one became aflow_prototype.