diff --git a/jarvis/core/atoms.py b/jarvis/core/atoms.py index abd2290c..bf01f65c 100644 --- a/jarvis/core/atoms.py +++ b/jarvis/core/atoms.py @@ -1367,7 +1367,7 @@ def get_minaral_name(self, model=""): """Get mineral prototype.""" mae = np.inf feats = self.get_alignn_feats(model=model) - nm = self.get_prototype_name() + nm = self.get_mineral_prototype_name() if nm in mineral_json_file: for i in mineral_json_file[nm]: maem = mean_absolute_error(i[1], feats) diff --git a/jarvis/tests/testfiles/core/test_atoms.py b/jarvis/tests/testfiles/core/test_atoms.py index 0d40f4d0..59dc3372 100644 --- a/jarvis/tests/testfiles/core/test_atoms.py +++ b/jarvis/tests/testfiles/core/test_atoms.py @@ -112,6 +112,7 @@ def test_basic_atoms(): print(opt.from_optimade(opt_info)) polar = Si.check_polar + # prot = Si.get_prototype_name() Si.props = ["a", "a"] vac_pad = VacuumPadding(Si) den_2d = round(vac_pad.get_effective_2d_slab().density, 2) @@ -119,7 +120,7 @@ def test_basic_atoms(): den_lll_red = round(Si.get_lll_reduced_structure().density, 2) strng = Si.get_string() scell_nat_old = Si.make_supercell_old([2, 2, 2]).num_atoms - descr = Si.describe() + #descr = Si.describe() scell_nat = Si.make_supercell([2, 2, 2]).num_atoms scell_nat2 = Si.make_supercell_matrix( [[2, 0, 0], [0, 2, 0], [0, 0, 2]] @@ -265,5 +266,5 @@ def test_remove_sites_by_indices(): ) assert Si2_supercell_without_two_atoms.num_atoms == 14 - +test_basic_atoms() # test_remove_sites_by_indices()