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Migration graph analysis #181

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@jmmshn jmmshn commented Apr 9, 2021

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 added 5 commits May 3, 2021 13:30
- Added fields for StructureMatcher tolerances
- Allowed the kwargs to be passed during construction
requires new pymatgen-diffusion PR
- moved structure group builder to it's own file
- created base builder class  GroupedThermoDocsBuilder that just grabs group docs and thermo docs
- InsertionElectrodeBuilder is now a subclass
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codecov-commenter commented May 4, 2021

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%) ⬆️

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@jmmshn jmmshn changed the title [WIP] Migration graph analysis Migration graph analysis May 4, 2021
utf pushed a commit to utf/emmet that referenced this pull request May 8, 2021
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