diff --git a/pyiron_atomistics/table/funct.py b/pyiron_atomistics/table/funct.py index 2569342ca..15b71ed51 100644 --- a/pyiron_atomistics/table/funct.py +++ b/pyiron_atomistics/table/funct.py @@ -95,12 +95,9 @@ def get_volume_per_atom(job): def get_elements(job): - species = job["input/structure/species"] - indices_lst = job["input/structure/indices"] - indices_set = set(indices_lst) - count_lst = [indices_lst.tolist().count(ind) for ind in indices_set] - main_element = species[count_lst.index(np.max(count_lst))] - return {species[ind]: count_lst[ind] for ind in indices_set} + species = job['input/structure/species'] + indices = job['input/structure/indices'] + return {s: sum(indices==i) for i, s in enumerate(species)} def get_convergence_check(job):