Add new iALIGNN

usnistgov · Jan 31, 2025 · 2c07248 · 2c07248
1 parent d194fe8
commit 2c07248
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Showing 2 changed files with 11 additions and 1 deletion.
diff --git a/alignn/tests/test_alignn_ff.py b/alignn/tests/test_alignn_ff.py
@@ -125,6 +125,11 @@ def test_qclean():
     os.system(cmd)
 
 
+def test_ialignn_ff():
+    from alignn.ff.calculators import iAlignnAtomwiseCalculator
+    calc = iAlignnAtomwiseCalculator()
+    atoms = Poscar.from_string(pos).atoms.ase_converter()
+    results=atoms.calc.results
 # print('test_graph_builder')
 # test_graph_builder()
 # print('test_ev')

diff --git a/setup.py b/setup.py
@@ -45,7 +45,12 @@
     long_description_content_type="text/markdown",
     url="https://github.com/usnistgov/alignn",
     packages=setuptools.find_packages(),
-    package_data={"alignn.ff": ["all_models_ff.json"]},
+    package_data={
+        "alignn.ff": [
+            "all_models_alignn.json",
+            "all_models_alignn_atomwise.json",
+        ]
+    },
     classifiers=[
         "Programming Language :: Python :: 3",
         "License :: OSI Approved :: MIT License",