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JasonKaV · Jan 29, 2024 · b8d909b · b8d909b
1 parent e7ba030
commit b8d909b
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Showing 2 changed files with 6 additions and 5 deletions.
diff --git a/.gitignore b/.gitignore
@@ -1,2 +1,4 @@
-
 .DS_Store
+OpenDFT/QHBench/QH9/test_codes/*
+**/*.pt
+**/.idea
diff --git a/OpenDFT/QHNet/train_wH.py b/OpenDFT/QHNet/train_wH.py
@@ -9,7 +9,7 @@
 from torchvision.transforms import Compose
 from torch_geometric.loader import DataLoader
 
-from ori_dataset import MD17_DFT, random_split, recorder_pos, get_mask
+from ori_dataset import MD17_DFT, random_split, get_mask
 from torch_ema import ExponentialMovingAverage
 from transformers import get_polynomial_decay_schedule_with_warmup, get_cosine_schedule_with_warmup
 logger = logging.getLogger()
@@ -95,9 +95,8 @@ def main(conf):
     dataset = MD17_DFT(
         os.path.join('/data/haiyang/QC_matrix/equiwave', 'dataset'),
         name=conf.dataset.dataset_name,
-        transform=Compose([
-            recorder_pos,
-            get_mask]))
+        transform=get_mask
+    )
 
     train_dataset, valid_dataset, test_dataset = \
         random_split(dataset,