From 6aca25bbcd011fce776d787a4499f243f176d7f2 Mon Sep 17 00:00:00 2001 From: Anthony Onwuli <30937913+AntObi@users.noreply.github.com> Date: Fri, 14 Jul 2023 15:45:05 +0100 Subject: [PATCH] Update screening.py docstrings --- smact/screening.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/smact/screening.py b/smact/screening.py index 51fb9ff9..13db4930 100644 --- a/smact/screening.py +++ b/smact/screening.py @@ -325,7 +325,7 @@ def smact_filter( stoichs (list[int]): A selection of valid stoichiometric ratios for each site. species_unique (bool): Whether or not to consider elements in different oxidation states as unique in the results. oxidation_states_set (string): A string to choose which set of oxidation states should be chosen. Options are 'default', 'icsd', 'pymatgen' and 'wiki' for the default, icsd, pymatgen structure predictor and Wikipedia (https://en.wikipedia.org/wiki/Template:List_of_oxidation_states_of_the_elements) oxidation states respectively. - composition_tuple (bool): Whether or not to return the results as a named tuple of elements and stoichiometries (True) or as a normal tuple of elements and stoichiometries (False). + comp_tuple (bool): Whether or not to return the results as a named tuple of elements and stoichiometries (True) or as a normal tuple of elements and stoichiometries (False). Returns: allowed_comps (list): Allowed compositions for that chemical system in the form [(elements), (oxidation states), (ratios)] if species_unique=True @@ -348,7 +348,7 @@ def smact_filter( Example (using stoichs): >>> from smact.screening import smact_filter >>> from smact import Element - >>> comps = smact_filter(els, stoichs = [[1],[1],[3]], composition_tuple=True ) + >>> comps = smact_filter(els, stoichs = [[1],[1],[3]], comp_tuple=True ) >>> for comp in comps: >>> print(comp) Composition(element_symbols=('Cs', 'Pb', 'I'), oxidation_states=(1, 2, -1), stoichiometries=(1, 1, 3))