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Add Entry.elements property #3226

Merged
merged 7 commits into from
Aug 6, 2023
Merged

Add Entry.elements property #3226

merged 7 commits into from
Aug 6, 2023

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janosh
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@janosh janosh commented Aug 5, 2023

36219e4 add property elements to Entry class
11ec642 use new Structure.elements and Composition.elements properties across pymatgen
fc21570 add test_elements in TestPDEntry and TestTransformedPDEntry

@janosh janosh added enhancement A new feature or improvement to an existing one ux User experience labels Aug 5, 2023
janosh added 4 commits August 5, 2023 10:09
# normalization_factor, num_atoms should work from superclass
>       return self.__getattribute__(item)
E       AttributeError: 'MultiEntry' object has no attribute 'entry'
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Codecov Report

Patch coverage: 90.78% and no project coverage change.

Comparison is base (cfaecbd) 74.57% compared to head (be8cc82) 74.57%.
Report is 1 commits behind head on master.

Additional details and impacted files
@@           Coverage Diff           @@
##           master    #3226   +/-   ##
=======================================
  Coverage   74.57%   74.57%           
=======================================
  Files         230      230           
  Lines       69489    69493    +4     
  Branches    16168    16166    -2     
=======================================
+ Hits        51820    51825    +5     
  Misses      14595    14595           
+ Partials     3074     3073    -1     
Files Changed Coverage Δ
pymatgen/core/composition.py 96.17% <ø> (ø)
pymatgen/core/structure.py 85.28% <ø> (ø)
pymatgen/entries/entry_tools.py 79.73% <0.00%> (ø)
pymatgen/io/shengbte.py 66.32% <0.00%> (ø)
pymatgen/vis/structure_vtk.py 9.23% <0.00%> (ø)
pymatgen/apps/battery/battery_abc.py 96.00% <50.00%> (ø)
pymatgen/analysis/chempot_diagram.py 80.29% <66.66%> (ø)
pymatgen/analysis/structure_analyzer.py 86.59% <66.66%> (ø)
pymatgen/electronic_structure/plotter.py 45.82% <85.71%> (ø)
pymatgen/alchemy/filters.py 79.82% <100.00%> (ø)
... and 16 more

... and 3 files with indirect coverage changes

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@janosh janosh merged commit 9455830 into master Aug 6, 2023
@janosh janosh deleted the entry-elements-prop branch August 6, 2023 03:31
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2 participants