From 7d0c4aa1d6504cd82204f86221b9b07e5b37464d Mon Sep 17 00:00:00 2001
From: Fabian Zills <46721498+PythonFZ@users.noreply.github.com>
Date: Wed, 24 Jul 2024 18:08:46 +0200
Subject: [PATCH] convert lists to `np.array` (#101)

* convert lists to np.array

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
---
 znh5md/format.py | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/znh5md/format.py b/znh5md/format.py
index bc3f3bc..a5b463f 100644
--- a/znh5md/format.py
+++ b/znh5md/format.py
@@ -160,7 +160,9 @@ def extract_atoms_data(atoms: ase.Atoms) -> ASEData:
         for key, result in atoms.calc.results.items():
             if key not in all_properties:
                 uses_calc.append(key)
-            value = np.array(result) if isinstance(result, (int, float)) else result
+            value = (
+                np.array(result) if isinstance(result, (int, float, list)) else result
+            )
             if value.ndim > 1 and value.shape[0] == len(atomic_numbers):
                 particles[key if key != "forces" else "force"] = value
             else: