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Add optional coefficient scaling and fraction logic #3

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merged 8 commits into from
Oct 25, 2024

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@sjd210 sjd210 commented Oct 4, 2024

Adds logic for optional coefficient scaling and handling of fractions.

  • e.g. 2 H2 + O2 -> 2 H2O ===>>> H2 + 1/2 O2 -> H2O

We previously made a simple check for fraction equivalence when comparing coefficients, but they weren't being used properly in atom counting. They should now be valid for that and for variable coefficients.


Main PR here.

@sjd210 sjd210 changed the title Improvement/new options Add optional coefficient scaling and fraction logic Oct 4, 2024
@sjd210 sjd210 marked this pull request as ready for review October 4, 2024 13:00
@jacbn jacbn merged commit 59715a9 into main Oct 25, 2024
@jacbn jacbn deleted the improvement/new-options branch October 25, 2024 13:13
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2 participants