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Simplify get_elements #860

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merged 3 commits into from
Nov 23, 2022
Merged

Simplify get_elements #860

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097d97b
Simplify get_elements
pmrv Nov 8, 2022
2aff2e2
Fix typo
pmrv Nov 11, 2022
47802d5
Fix typo
pmrv Nov 23, 2022
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9 changes: 3 additions & 6 deletions pyiron_atomistics/table/funct.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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):
Expand Down