diff --git a/flare/mgp/utils.py b/flare/mgp/utils.py index 0c53ed228..ca69d3d65 100644 --- a/flare/mgp/utils.py +++ b/flare/mgp/utils.py @@ -125,26 +125,6 @@ def get_triplets(ctype, etypes, bond_array, cross_bond_inds, c12 = np.sum(c1*c2) r12 = np.sqrt(r1**2 + r2**2 - 2*r1*r2*c12) -# triplet1 = array([r1, r2, r12]) -# triplet2 = array([r2, r1, r12]) -# -# if spc1 <= spc2: -# spcs = [ctype, spc1, spc2] -# else: -# spcs = [ctype, spc2, spc1] -# -# triplet = [triplet1, triplet2] -# coord = [c1, c2] -# -# if spcs not in exist_species: -# exist_species.append(spcs) -# tris += [triplet] -# tri_dir += [coord] -# else: -# k = exist_species.index(spcs) -# tris[k] += triplet -# tri_dir[k] += coord - spcs_list = [[ctype, spc1, spc2], [ctype, spc2, spc1]] for i in range(2): spcs = spcs_list[i]