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Add support for multiprocessing via ray, add builders and pydantic models, bug fixes #106

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merged 37 commits into from
Mar 31, 2022

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mattmcdermott
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This is a massive PR that addresses several issues:

Additionally, a builder for synthesis recipes was added and pydantic models were added to help facilitate data storage.

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codecov-commenter commented Mar 31, 2022

Codecov Report

Merging #106 (3544f31) into main (bf6a458) will decrease coverage by 4.10%.
The diff coverage is 13.76%.

❗ Current head 3544f31 differs from pull request most recent head d6b3fcb. Consider uploading reports for the commit d6b3fcb to get more accurate results

@@            Coverage Diff             @@
##             main     #106      +/-   ##
==========================================
- Coverage   46.01%   41.90%   -4.11%     
==========================================
  Files          54       57       +3     
  Lines        2708     3076     +368     
  Branches      521      583      +62     
==========================================
+ Hits         1246     1289      +43     
- Misses       1423     1743     +320     
- Partials       39       44       +5     
Impacted Files Coverage Δ
src/rxn_network/builders/retrosynthesis.py 0.00% <0.00%> (ø)
src/rxn_network/costs/competitiveness.py 0.00% <0.00%> (ø)
src/rxn_network/enumerators/__init__.py 100.00% <ø> (ø)
src/rxn_network/enumerators/minimize.py 94.82% <ø> (ø)
src/rxn_network/firetasks/build_inputs.py 0.00% <0.00%> (ø)
src/rxn_network/firetasks/parse_outputs.py 0.00% <0.00%> (ø)
src/rxn_network/firetasks/run_calc.py 0.00% <0.00%> (ø)
src/rxn_network/firetasks/utils.py 0.00% <0.00%> (ø)
src/rxn_network/fireworks/core.py 0.00% <0.00%> (ø)
src/rxn_network/pathways/solver.py 15.89% <0.00%> (ø)
... and 10 more

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