diff --git a/turbogenius/trexio_to_turborvb.py b/turbogenius/trexio_to_turborvb.py index 415cffd..21bec5a 100644 --- a/turbogenius/trexio_to_turborvb.py +++ b/turbogenius/trexio_to_turborvb.py @@ -124,6 +124,10 @@ def trexio_to_turborvb_wf( phase_up = [+k1, +k2, +k3] phase_dn = [+k1, +k2, +k3] + if np.abs(cell_a[1]) > 1.0e-10 or np.abs(cell_a[2]) > 1.0e-10: + logger.error('TREXIO to TurboRVB conveter currently accepts only cell_a = [a, 0.0, 0.0].') + raise NotImplementedError + cell = Cell( vec_a=cell_a, vec_b=cell_b,