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@hpatel1567
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Adding a new reaction categorization script.

Types of reactions so far:
redox, non_local_reaction_center, Li_coordination_Li+A_to_LiA, non_local_reaction_center_LiF_formning, coordination_change_within_molecule, LiF_coordinating, coord_and_covalent_bond_changes, LiF_hopping, Li_hopping, AutoTS, uncategorized

Looking for suggestions on improving update_rates_RNMC() method to also include nonconstant rates based on dG values.

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codecov-commenter commented Jun 6, 2021

Codecov Report

Merging #145 (b9989b6) into main (b346791) will decrease coverage by 3.11%.
The diff coverage is 0.51%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #145      +/-   ##
==========================================
- Coverage   65.73%   62.62%   -3.12%     
==========================================
  Files          16       17       +1     
  Lines        3920     4115     +195     
==========================================
  Hits         2577     2577              
- Misses       1343     1538     +195     
Impacted Files Coverage Δ
src/mrnet/utils/reaction_category.py 0.00% <0.00%> (ø)
src/mrnet/utils/visualization.py 98.46% <100.00%> (ø)

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2 participants