From bcea4debffda965d405dac48824423522ddc71ca Mon Sep 17 00:00:00 2001 From: root Date: Thu, 11 Aug 2022 17:48:43 +0800 Subject: [PATCH] fix: transfer coords[-1] to numpy type in relax.py:`get_coords_from_log()` --- dpdata/abacus/relax.py | 1 + 1 file changed, 1 insertion(+) diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py index 3b334ab92..c9d7a669d 100644 --- a/dpdata/abacus/relax.py +++ b/dpdata/abacus/relax.py @@ -68,6 +68,7 @@ def get_coords_from_log(loglines,natoms): else: cells.append(cells[-1]) + coords[-1] = np.array(coords[-1]) if direct_coord: coords[-1] = coords[-1].dot(cells[-1])