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Migration graph analysis

Open jmmshn opened this issue 3 years ago • 1 comments

Changes to StructureGroupDoc

  • Moved code to separate file
  • Added fields for StructureMatcher tolerances
  • Allowed the kwargs to be passed during construction

Moved the structure group builder

  • Moved the working ion and redox ion definition into settings

Added definition of migration graph document in migraiton.py

Added migration builder

  • have a general GroupedThermoDocsBuilder which acts as the base builder that just grabs documents
  • Then insertion InsertionElectrodeBuilder also grabs the working ion entry and builds the electrode docs
  • Finally MigrationGraphBuilder will make the migration graphs

jmmshn avatar Apr 09 '21 16:04 jmmshn

Codecov Report

Merging #181 (65cc9f3) into main (56f38b3) will decrease coverage by 0.16%. The diff coverage is 92.10%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #181      +/-   ##
==========================================
- Coverage   95.72%   95.56%   -0.17%     
==========================================
  Files          23       24       +1     
  Lines        1592     1667      +75     
==========================================
+ Hits         1524     1593      +69     
- Misses         68       74       +6     
Impacted Files Coverage Δ
emmet-core/emmet/core/migration.py 91.42% <91.42%> (ø)
emmet-core/emmet/core/structure_group.py 95.53% <100.00%> (+0.20%) :arrow_up:

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codecov-commenter avatar May 04 '21 22:05 codecov-commenter