Major Changes

New Electrolyte Engine - `phreeqc2026`

This release features a new interface to IPHREEQC developed by @vineetbansal of Princeton University's Research Software Engineering group. This new interface "talks" directly to the USGS-provided IPHREEQC libraries, providing a much more robust way of accessing PHREEQC functionality via pyEQL as compared to the legacy engine based on phreeqpython. This new engine can be specified by passing engine='phreeqc2026' to Solution.__init__. Thanks to pyEQL's modular API, no other changes to your script are needed - it is a "drop-in" replacement for the legacy phreeqc engine.

The legacy phreeqc engine is still present and is still used for speciation by the default native engine. However, the native engine will adopt phreeqc2026 for speciation calculations in the next release. You may see a warning about this when you call equilibrate().

Solid-liquid and gas-liquid equilibrium

The equilibrate() method now supports equilibrating a Solution with gas and/or solid phases, thanks to work by @vineetbansal , @SuixiongTay , and @YitongPan1 . In addition to user-specified phases, a convenience argument atmosphere has been added if you simply want to consider the effects of, e.g., atmospheric carbonate on your system:

>>> from pyEQL import Solution

>>> s1 = Solution({}, pH=7.0, volume="1 L", engine="phreeqc2026")
>>> s1.equilibrate(atmosphere=True)
>>> s1.components
{'H2O(aq)': 55.34457593619076,
'O2(aq)': 0.0002675300582572652,
'CO2(aq)': 1.424944456303147e-05,
'H[+1]': 2.51988623743169e-06,
'HCO3[-1]': 2.5169971787125935e-06,
'OH[-1]': 4.007874338794804e-09,
'CO3[-2]': 4.7053998717451746e-11, 
...}

The new equilibrate capabilities work across all engines - native, phreeqc, and phreeqc2026

Performance

Loading times for Solution that contain a large number of solutes have been significantly improved (by a factor of ~10x in some cases) thanks to a caching optimization identified by @vineetbansal .

See additional details in the CHANGELOG.

Detailed List of Changes

🐛 Bug Fixes

Fix behavior of PHREEQC equilibrate when composition contains pure elements by @vineetbansal in #282
Fix incorrect reduction of dimers/polymers in standardize_formula by @vineetbansal in #309
phreeqc2026 engine: ensure unit osmotic coefficient; refactor tests by @rkingsbury in #333
from_file: address subtle volume bug by @rkingsbury in #347
Use to_file to generate yaml by @SuixiongTay in #350
Remove N2 from ATMOSPHERE by @SuixiongTay in #339
equilibrate: exclude H and O from missing element check by @rkingsbury in #355

🛠 Enhancements

added a nested parameter to 2 methods in the Solution class by @vineetbansal in #284
enable solid-liquid and gas-liquid equilibrium calculations in equilibrate() by @vineetbansal in #292
Speciation calculations in new wrapper by @vineetbansal in #306
Fix the postprocess workflow; refactor PHREEQC2026 wrapper by @vineetbansal in #318
Watching for Phreeqc invocation errors by @vineetbansal in #319
Solution.from_preset: Add representative industrial wastewaters by @SuixiongTay in #317
PhreeqcEOS inherits from Phreeqc2026EOS by @vineetbansal in #351
equilibrate: modify total conc check for missing elements by @rkingsbury in #352
engines.py: NativeEOS inherits from PhreeqcEOS; eliminate redundant code by @rkingsbury in #353

📖 Documentation

migrate docs theme to sphinx-immaterial by @rkingsbury in #272
Update Solution.equilibrate()'s docstring with NativeEOS.equilibrate() docstring by @SuixiongTay in #344
Phreeqc2026 docs by @SuixiongTay in #349

🧹 House-Keeping

Vb/noblack by @vineetbansal in #285

🏥 Package Health

CI run with pinned deps common to all py/platforms by @vineetbansal in #314
Release Workflow for CI by @vineetbansal in #320

🤷‍♂️ Other Changes

Add pqi_pqo_files to tests by @SuixiongTay in #289
'PHREEQC' pytest by @SuixiongTay in #294
Phreeqc wrapper by @vineetbansal in #291
Bump actions/checkout from 5 to 6 in the actions group by @dependabot[bot] in #293
Bump urllib3 from 2.5.0 to 2.6.0 in /requirements by @dependabot[bot] in #298
Bump urllib3 from 2.6.0 to 2.6.3 in /requirements by @dependabot[bot] in #308
Bump pynacl from 1.5.0 to 1.6.2 in /requirements by @dependabot[bot] in #307
Bump filelock from 3.16.0 to 3.20.1 in /requirements by @dependabot[bot] in #305
Bump fonttools from 4.53.1 to 4.60.2 in /requirements by @dependabot[bot] in #304
Bump virtualenv from 20.26.4 to 20.36.1 in /requirements by @dependabot[bot] in #312
Bump filelock from 3.20.1 to 3.20.3 in /requirements by @dependabot[bot] in #313
Diffusion Coefficient from Phreeqc by @vineetbansal in #316
Bump the actions group with 3 updates by @dependabot[bot] in #321
Test new release workflow by @rkingsbury in #322
Test release workflow, take 2 by @rkingsbury in #323
bump the tag in changelog by @rkingsbury in #324
Release rc4 by @vineetbansal in #325
Triggering release on published action by @vineetbansal in #327
updating basic tools before twine upload by @vineetbansal in #328
Patch for trusted publishing by @vineetbansal in #330
Bump cryptography from 46.0.3 to 46.0.5 by @dependabot[bot] in #334
Fixing warnings on docs generation by @vineetbansal in #338
Bump pillow from 12.1.0 to 12.1.1 by @dependabot[bot] in #341
Pulled out lint+docs as its own workflow; Other workflows ignore docs folder by @vineetbansal in #340
utils: ensure python floats in FormulaDict by @rkingsbury in #342
Adjust DeprecationWarning by @SuixiongTay in #348
Add the to_phreeqc() method by @SuixiongTay in #288
update CHANGELOG and AUTHORS for v1.4.0 release by @rkingsbury in #356

New Contributors

@vineetbansal made their first contribution in #284

Full Changelog: v1.3.2...v1.4.0

Contributors

vineetbansal, rkingsbury, and 3 other contributors

Assets 2

06 Feb 16:23

rkingsbury

1.4.0rc11

fb4975c

v1.4.0rc11 Pre-release

Pre-release

This is a pre-release version to test new PyPi publishing tooling