Fix how we access charges

globus-labs · May 23, 2024 · 517c568 · 517c568
1 parent 1ee2c72
commit 517c568
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/component-tests/cp2k/run_test.py b/component-tests/cp2k/run_test.py
@@ -165,7 +165,7 @@ def test_function(strc: MOFRecord, cp2k_invocation: str, steps: int) -> tuple[fl
         runtime, (atoms, run_path) = future.result()
 
         # Get the strain
-        charges = compute_partial_charges(run_path)
+        charges = compute_partial_charges(run_path).arrays['q']
         # Store the result
         with open('runtimes.json', 'a') as fp:
             print(json.dumps({
@@ -176,6 +176,6 @@ def test_function(strc: MOFRecord, cp2k_invocation: str, steps: int) -> tuple[fl
                 'steps': args.steps,
                 'mof': mof.name,
                 'runtime': runtime,
-                'charges': charges,
+                'charges': charges.tolist(),
                 'strc': write_to_string(atoms, 'vasp')
             }), file=fp)