diff --git a/openqdc/datasets/interaction/metcalf.py b/openqdc/datasets/interaction/metcalf.py index 84e37f6..2d70746 100644 --- a/openqdc/datasets/interaction/metcalf.py +++ b/openqdc/datasets/interaction/metcalf.py @@ -52,7 +52,7 @@ def content_to_xyz(content, subset): num_atoms = np.array([int(content.split("\n")[0])]) tmp = content.split("\n")[1].split(",") name = tmp[0] - e = tmp[1:-1] + e = np.array(list(map(float, tmp[1:-1]))).astype(np.float32) except Exception as e: logger.warning(f"Encountered exception in {content} : {e}") return None