def _generate_psf_data(element): """Return `PsfData` node.""" #from aiida_siesta.data.psf import PsfData from aiida_pseudo.data.pseudo.psf import PsfData filename = os.path.join('tests', 'fixtures', 'pseudos', '{}.psf'.format(element)) filepath = os.path.abspath(filename) with io.open(filepath, 'rb') as handle: #psf = PsfData(file=handle.name) psf = PsfData(handle) return psf
'pao-energy-shift': '300 meV', '%block pao-basis-sizes': """ Si DZP %endblock pao-basis-sizes""", }) #The kpoints kpoints = KpointsData() kpoints.set_kpoints_mesh([4, 4, 4]) #The pseudopotentials pseudos_dict = {} raw_pseudos = [("Si.psf", ['Si'])] for fname, kinds in raw_pseudos: absname = op.realpath(op.join(op.dirname(__file__), "../fixtures/sample_psf", fname)) pseudo = PsfData.get_or_create(absname) if not pseudo.is_stored: print("\nCreated the pseudo for {}".format(kinds)) else: print("\nUsing the pseudo for {} from DB: {}".format(kinds, pseudo.pk)) for j in kinds: pseudos_dict[j]=pseudo #Resources options = Dict( dict={ "max_wallclock_seconds": 360, #'withmpi': True, #'account': "tcphy113c", #'queue_name': "DevQ",