Add new iALIGNN

usnistgov · Jan 31, 2025 · ec9e8d3 · ec9e8d3
1 parent 2c07248
commit ec9e8d3
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/alignn/tests/test_alignn_ff.py b/alignn/tests/test_alignn_ff.py
@@ -129,6 +129,8 @@ def test_ialignn_ff():
     from alignn.ff.calculators import iAlignnAtomwiseCalculator
     calc = iAlignnAtomwiseCalculator()
     atoms = Poscar.from_string(pos).atoms.ase_converter()
+    atoms.calc=calc
+    en=atoms.get_potential_energy()
     results=atoms.calc.results
 # print('test_graph_builder')
 # test_graph_builder()