Enforce seed.

alignn/__init__.py

@@ -1,2 +1,2 @@
 """Version number."""
-__version__ = "2023.10.01"
+__version__ = "2024.1.4"

alignn/train.py

@@ -11,6 +11,7 @@
 from typing import Any, Dict, Union
 import ignite
 import torch
+import random
 from ignite.contrib.handlers import TensorboardLogger
 from sklearn.metrics import mean_absolute_error
 
@@ -301,6 +302,12 @@ def train_dgl(
         )
 
     if config.model.name == "alignn_atomwise":
+        if config.random_seed is not None:
+            random.seed(config.random_seed)
+            np.random.seed(config.random_seed)
+            torch.manual_seed(config.random_seed)
+            torch.cuda.manual_seed_all(config.random_seed)
+            torch.backends.cudnn.deterministic = True
 
         def get_batch_errors(dat=[]):
             """Get errors for samples."""

setup.py

@@ -10,7 +10,7 @@
 
 setuptools.setup(
     name="alignn",
-    version="2023.10.01",
+    version="2024.1.4",
     author="Kamal Choudhary, Brian DeCost",
     author_email="[email protected]",
     description="alignn",