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Update screening.py docstrings
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AntObi authored Jul 14, 2023
1 parent aab9a93 commit 6aca25b
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions smact/screening.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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))
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