From 912d78ca21d64f6656bcde51893756f6dd807aed Mon Sep 17 00:00:00 2001 From: Thang Nguyen <46436648+thangckt@users.noreply.github.com> Date: Fri, 5 Apr 2024 12:50:59 +0900 Subject: [PATCH] Update ase.py --- dpdata/plugins/ase.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py index 46d52580..0871923a 100644 --- a/dpdata/plugins/ase.py +++ b/dpdata/plugins/ase.py @@ -96,9 +96,7 @@ def from_labeled_system(self, atoms: "ase.Atoms", **kwargs) -> dict: "forces": np.array([forces]), } try: - stress = atoms.get_stress( - voigt=False - ) # not use Voigt notation -> return 3x3 matrix + stress = atoms.get_stress(voigt=False) except PropertyNotImplementedError: pass else: