PHREEQC pytest

[SuixiongTay]

Summary

• Added pytest test cases
• Addressing Vb/issue186a #286.

This PR adds 4 new test functions to tests/test_phreeqc.py:

• test_equilibrate_ca_co3_liquid()
• test_equilibrate_ca_co3_with_atm()
• test_equilibrate_ca_co3_with_n2_pp()
• test_equilibrate_calcite_with_co2()

Todos

• Test for gas coverage
• Test for more than one solid
• Compare pyEQL vs PHREEQC density
• Test for temperature and density
• pE and pH test coverage

[codecov]

Codecov Report

❌ Patch coverage is 90.47619% with 2 lines in your changes missing coverage. Please review.
✅ Project coverage is 84.94%. Comparing base (dad14f6) to head (959541f).
⚠️ Report is 5 commits behind head on main.

Files with missing lines	Patch %	Lines
src/pyEQL/engines.py	88.88%	1 Missing and 1 partial ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #290      +/-   ##
==========================================
+ Coverage   84.89%   84.94%   +0.05%     
==========================================
  Files           9       10       +1     
  Lines        1476     1495      +19     
  Branches      257      261       +4     
==========================================
+ Hits         1253     1270      +17     
- Misses        193      194       +1     
- Partials       30       31       +1     

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[vineetbansal]

@SuixiongTay - thanks!

With this PR though, there is no logical connection (as far as git is concerned) between what's been done so far, and what I may intend to do in the next couple of days. To coordinate our efforts, can you resubmit this PR with the target set to my fork and branch (vineetbansal:vb/issue186a) ? That way your changes can feed into mine, and our combined changes can feed into the already existing PR.

[rkingsbury]

Thanks @SuixiongTay , these tests look good. Please make the changes requested and also add one more test where you set both atmosphere=True and also explicitly set a N2 or CO2 concentration with gases. We want to test what happens when a user supplies both (I believe we decided the contents of gases should override atmosphere and a warning should be logged.

[rkingsbury]

Tests look good to me. Can you please add a 1 line comment above each of the assert statements (in tests 2-4) explaining how you arrived at the correct test value?

Something like "p_N2 = 0.78, Henry's law = XXX, dissolved N2 = YYYY"

[rkingsbury]

Finally, I'm going to close this and request that you integrate the changes into #292 by pushing to @vineetbansal branch. Thanks!