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divelab
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PubChemQCR

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ZacharyyyK commited on Jun 30, 2025

Commit

705ce8e

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verified ·

1 Parent(s): d4643ae

Update Code/main.py

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Code/main.py +1 -1

Code/main.py CHANGED Viewed

@@ -8,7 +8,7 @@ from data import LMDBDataLoader, _STD_ENERGY, _STD_FORCE_SCALE
 device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
-root = '/data/zacharykrueger321/Full/PubChemQC-Traj-Test'
 batch_size = 128
 num_workers = 16
 stage = '1st'

 device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
+root = '/path/to/lmdb/dir'
 batch_size = 128
 num_workers = 16
 stage = '1st'