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Thanks for your quick response. Long time no see! This is Bruno from Noa's group speaking. I would be happy contribute to the tutorial. And I believe during my intern last year, I was able to write the data preprocessing script/documentation to convert both QM9 and OE62 data to the LMDBs, I am just write to ask if the scripts and docs are still available. If so, it would make it a lot easier for me to generate the LMDB, make tutorials, and use the ocp models in further applications.
Hi, I am just following up the previous message. Is there any file that I can refer to when trying to train a molecular property?
Bruno
Sorry I missed this!
To write an ASE LMDB:
from fairchem.core.datasets.datasets.lmdb_database import LMDBDatabase
with LMDBDatabase('my_dataset.aselmdb') as db:
for atoms in atoms_list:
db.write(atoms)
# optionally db.write(atoms, data=atoms.info) if you want to store info as data
#787 highlights that our docs have a hole for users who want to train on molecule properties with custom outputs like homo-lumo gaps.
We should add a simple example to the tutorials, perhaps:
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