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Add support for multiprocessing via ray, add builders and pydantic models, bug fixes #106
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Codecov Report
@@ Coverage Diff @@
## main #106 +/- ##
==========================================
- Coverage 46.01% 41.90% -4.11%
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Files 54 57 +3
Lines 2708 3076 +368
Branches 521 583 +62
==========================================
+ Hits 1246 1289 +43
- Misses 1423 1743 +320
- Partials 39 44 +5
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This is a massive PR that addresses several issues:
ray
dependency to speed up reaction enumerationcalculate_e_above_hulls
function inGibbsEntrySet
only works when entries cover whole phase diagram #103 : Bug fix to prevent error when calculating e_above_hull without terminal elementsReactionSet
objectsAdditionally, a builder for synthesis recipes was added and pydantic models were added to help facilitate data storage.