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Issue in reading the dataset

#3
by chandanwaa - opened

I downloaded one sub-dataset rattled-relax-val, and tried reading them using the code below

from fairchem.core.datasets import AseDBDataset

dataset_path = "C:/Users/HP/Desktop/Chem/rattled-relax-val/rattled-relax-val"

dataset = AseDBDataset(config=dict(src=dataset_path))

# Attempt to retrieve an Atoms object by index
try:
    atoms = dataset.get_atoms(0)
    print("Successfully retrieved Atoms object:", atoms)
except Exception as e:
    print("Error loading dataset:", e)

I am getting this error. I read the documentation
https://fair-chem.github.io/autoapi/core/datasets/ase_datasets/index.html#core.datasets.ase_datasets.AseDBDataset
It seems the dataset is not in a valid AseDBDataset
"""
Traceback (most recent call last):
File "c:\Users\HP\Desktop\Chem\test.py", line 6, in
dataset = AseDBDataset(config=dict(src=dataset_path))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\HP\AppData\Roaming\Python\Python312\site-packages\fairchem\core\datasets\ase_datasets.py", line 107, in init
raise ValueError(
ValueError: No valid ase data found!Double check that the src path and/or glob search pattern gives ASE compatible data: C:/Users/HP/Desktop/Chem/rattled-relax-val/rattled-relax-val
"""

FAIR Chemistry at Meta org

Hello @chandanwaa ,

Thanks for bringing this up. Let me trouble shoot on my end and see if I can reproduce.

FAIR Chemistry at Meta org

Hi @chandanwaa ,

I can not reproduce your error on my end. This is what I tested on a Linux OS:

wget  https://dl.fbaipublicfiles.com/opencatalystproject/data/omat/241018/omat/train/rattled-relax.tar.gz
tar -xf rattled-relax.tar.gz

Then this runs without error in a python shell

from fairchem.core.datasets import AseDBDataset
dataset = AseDBDataset(config=dict(src="rattled-relax"))
lbluque changed discussion status to closed

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