Fix chemical system method for different oxidation states #3915
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Summary
Currently, when the same element occurs in multiple oxidation states in a structure (e.g.,
Composition({"Na+": 1, "Na2+": 1, "Cl-": 1})
),structure.composition.chemical_system
yields that element repeated, e.g.,Composition({"Na+": 1, "Na2+": 1, "Cl-": 1})
),structure.composition.chemical_system == "Cl-Na-Na"
. My hypothesis is that this was introduced by the fix to this issue: #2248.This PR fixes the bug by using the newly introduced
chemical_system_set
property ofComposition
, and adds the lineto
test_composition.py
.Checklist
ruff
.mypy
.duecredit
@due.dcite
decorators to reference relevant papers by DOI (example)