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improvements in element / chemistry handling #36

Merged
merged 5 commits into from
Sep 10, 2023
Merged

improvements in element / chemistry handling #36

merged 5 commits into from
Sep 10, 2023

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rkingsbury
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@rkingsbury rkingsbury commented Aug 24, 2023

Summary

A collection of enhancments and fixes to pyEQL's handling and reporting of chemical information

Major changes:

  • Solution: add get_el_amt_dict method, elements and chemical_system properties
  • fix some problems with the H2O(aq) entry in the database
  • fix problem in get_amount that made it difficult to retrieve the pmg_ion property

Checklist

  • Google format doc strings added.
  • Code linted with ruff. (For guidance in fixing rule violates, see rule list)
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.
  • I have run the tests locally and they passed.

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

@rkingsbury rkingsbury added the release:patch will issue a patch release label Sep 10, 2023
@rkingsbury rkingsbury merged commit 089d954 into main Sep 10, 2023
@rkingsbury rkingsbury deleted the elements branch September 10, 2023 21:02
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