From 979947a0133dcec59952581af7bbf3074b8a5f92 Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Mon, 22 Feb 2021 20:22:58 +0100 Subject: [PATCH] Fix bug in atom_types. The atom_types were not correctly set because the Potential object instanciation was done after the cluster creation! This is an issue. --- tests/sprkkr/copper/Cu.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/sprkkr/copper/Cu.py b/tests/sprkkr/copper/Cu.py index 5bd7ea2..7808cdf 100644 --- a/tests/sprkkr/copper/Cu.py +++ b/tests/sprkkr/copper/Cu.py @@ -12,6 +12,7 @@ from sprkkr.calculator import SPRKKR from ase.build import bulk + logging.basicConfig(level=logging.DEBUG) logger = logging.getLogger(__name__) @@ -57,6 +58,8 @@ if 'sprkkr' in sys.argv: # ######### MsSpec part if 'msspec' in sys.argv: + pot = SPRKKRPotential(Cu, "Cu/Cu.pot_new", *glob.glob("Cu/*PHAGEN.pot")) + nplanes = 3 cluster = hemispherical_cluster(Cu, planes=nplanes, emitter_plane=nplanes-1) @@ -64,10 +67,7 @@ if 'msspec' in sys.argv: calc = MSSPEC(folder="calc") calc.set_atoms(cluster) - - pot = SPRKKRPotential(Cu, "Cu/Cu.pot", *glob.glob("Cu/*PHAGEN.pot")) calc.tmatrix_parameters.potential = pot - calc.phagen_parameters.noproto = '.true.' data = calc.get_theta_scan(level='2p3/2') data.view()