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Update datasets.py
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OpenDFT/QHBench/QH9/datasets.py

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@@ -290,6 +290,7 @@ def __init__(self, root='datasets/', task='', split='geometry', version='300k',
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self.folder = osp.join(root, 'QH9Dynamic_300k')
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elif self.version == '100k':
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self.folder = osp.join(root, 'QH9Dynamic_100k')
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print("It is recommended to use the 300k version which contains a longer MD trajectory")
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else:
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print(f"Current version parameter is {version}, which is not included in [100k, 300k].")
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print(f"Using 300k version instead...")

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