From 878e0c42f4805d060f238701fdf9205ae64f017f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Martin=20Ondr=C3=A1=C4=8Dek?= Date: Wed, 24 Jul 2024 10:34:02 +0200 Subject: [PATCH] Fix loading geometry.in in fractional coordinates (atom_frac) (#290) modified: loadGeometryIN() in ppafm/io.py --- ppafm/io.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ppafm/io.py b/ppafm/io.py index 67cf0b18..99fd15d8 100644 --- a/ppafm/io.py +++ b/ppafm/io.py @@ -136,7 +136,7 @@ def loadGeometryIN(fname): elif ws[0] == "lattice_vector": lvec.append([float(ws[1]), float(ws[2]), float(ws[3])]) elif ws[0] == "atom_frac" and len(lvec) == 3: - xyzs.append(np.array(lvec) @ np.array([float(ws[1]), float(ws[2]), float(ws[3])])) + xyzs.append(np.array([float(ws[1]), float(ws[2]), float(ws[3])]) @ np.array(lvec)) Zs.append(elements.ELEMENT_DICT[ws[4]][0]) elif ws[0] == "trust_radius": break