diff --git a/tests/calculations/test_vorocalc.py b/tests/calculations/test_vorocalc.py index e538b039..bb9e8e92 100755 --- a/tests/calculations/test_vorocalc.py +++ b/tests/calculations/test_vorocalc.py @@ -7,6 +7,7 @@ from aiida.engine import run_get_node from ..dbsetup import * from ..conftest import voronoi_local_code, test_dir, data_dir, import_with_migration +import os kkr_codename = 'kkrhost' @@ -16,14 +17,14 @@ def test_voronoi_dry_run(aiida_profile, voronoi_local_code): """ simple Cu noSOC, FP, lmax2 full example """ - from aiida.orm import Code, Dict, StructureData + from aiida.orm import Code, Dict, StructureData, SinglefileData from masci_tools.io.kkr_params import kkrparams from aiida_kkr.calculations.voro import VoronoiCalculation # create StructureData instance for Cu alat = 3.61 # lattice constant in Angstroem - bravais = [[0.5 * alat, 0.5 * alat, 0], [0.5 * alat, 0, 0.5 * alat], [0, 0.5 * alat, - 0.5 * alat]] # Bravais matrix in Ang. units + # Bravais matrix in Ang. units + bravais = [[0.5 * alat, 0.5 * alat, 0.0], [0.5 * alat, 0.0, 0.5 * alat], [0.0, 0.5 * alat, 0.5 * alat]] Cu = StructureData(cell=bravais) Cu.append_atom(position=[0, 0, 0], symbols='Cu') @@ -38,6 +39,7 @@ def test_voronoi_dry_run(aiida_profile, voronoi_local_code): builder.metadata.options = options builder.parameters = ParaNode builder.structure = Cu + builder.shapefun_overwrite = SinglefileData(file=os.path.abspath('files/kkr/import_calc_old_style/shapefun')) builder.metadata.dry_run = True from aiida.engine import run run(builder)