Merge pull request #77 from usnistgov/develop

Develop
usnistgov · Nov 7, 2022 · 229fe46 · 229fe46
2 parents b26fff6 + 74c63e0
commit 229fe46
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/alignn/__init__.py b/alignn/__init__.py
@@ -1,2 +1,2 @@
 """Version number."""
-__version__ = "2022.11.05"
+__version__ = "2022.11.06"
diff --git a/alignn/data.py b/alignn/data.py
@@ -197,7 +197,7 @@ def get_torch_dataset(
     """Get Torch Dataset."""
     df = pd.DataFrame(dataset)
     # df['natoms']=df['atoms'].apply(lambda x: len(x['elements']))
-    print(" data df", df)
+    # print(" data df", df)
     vals = np.array([ii[target] for ii in dataset])  # df[target].values
     print("data range", np.max(vals), np.min(vals))
     f = open(os.path.join(output_dir, tmp_name + "_data_range"), "w")

diff --git a/setup.py b/setup.py
@@ -10,15 +10,15 @@
 
 setuptools.setup(
     name="alignn",
-    version="2022.11.05",
+    version="2022.11.06",
     author="Kamal Choudhary, Brian DeCost",
     author_email="[email protected]",
     description="alignn",
     install_requires=[
         "numpy>=1.19.5",
         "scipy>=1.6.1",
         "jarvis-tools>=2021.07.19",
-        "torch==1.12.1",
+        "torch==1.12.0",
         "dgl>=0.6.0",
         "scikit-learn>=0.22.2",
         "matplotlib>=3.4.1",