From 637a5d67fe84f8e4f1b18fdb2dd2df7ba199d1a9 Mon Sep 17 00:00:00 2001 From: ladinesa <67910858+ladinesa@users.noreply.github.com> Date: Tue, 3 Sep 2024 13:29:54 +0200 Subject: [PATCH] Fix vasp charge density assignment (#247) --- electronicparsers/vasp/parser.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/electronicparsers/vasp/parser.py b/electronicparsers/vasp/parser.py index b09375af..86c3a636 100644 --- a/electronicparsers/vasp/parser.py +++ b/electronicparsers/vasp/parser.py @@ -2271,10 +2271,10 @@ def parse_dos(n_calc): charge_density.extend([float(v) for v in line.strip().split()]) if charge_density and len(charge_density) == n_points: sec_density = Density() + sec_scc.density_charge.append(sec_density) sec_density.value_hdf5 = np.reshape( np.array(charge_density, np.float64), grid ) - sec_scc.density_charge.append(sec_density) grid = [] n_points = 0 charge_density = []