pyEQL - v1.3.1

Version 1.3.1

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Fix salt dict non-h/o-heteroatom by @ugognw in https://github.com/KingsburyLab/pyEQL/pull/277

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.3.0...v1.3.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] 4 months ago

pyEQL - v1.3.0

Version 1.3.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

standardize_formula: handle ambiguous dash-hyphens by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/264
standardize_formula: handle ambiguous dash-hyphens pt.2 by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/267
Database: add Pitzer molar volume parameters for NH4(2)SO4, remove duplicate K2SO4 entry by @SuixiongTay in https://github.com/KingsburyLab/pyEQL/pull/268
Raise ValueError for conflicting pH and H+ by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/270
Update testmixedelectrolyte_activity with corrected data by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/271
Fix get salt dict type by @ugognw in https://github.com/KingsburyLab/pyEQL/pull/258
Fix mass conservation for H+ and OH- in Solution.add following #270 by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/274 ### 🛠 Enhancements
prevent diffusion coefficient adjustment when temperature is within 1 degree of the the reference value by @YitongPan1 in https://github.com/KingsburyLab/pyEQL/pull/215
Using importlib to locate seawater.yaml by @SuixiongTay in https://github.com/KingsburyLab/pyEQL/pull/241
Miscellaneous CI and Solution enhancements by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/269 ### 📖 Documentation
edit documentation of debyeparameterB by @YitongPan1 in https://github.com/KingsburyLab/pyEQL/pull/196
Documentation minor fixes for private methods by @githubalexliu in https://github.com/KingsburyLab/pyEQL/pull/197
Docs: add activity tutorial by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/199
Docs: add activity tutorial by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/200
Docs: add carbonate system tutorial by @NikhilDhruv in https://github.com/KingsburyLab/pyEQL/pull/204
Fix typos in contributing.md by @ugognw in https://github.com/KingsburyLab/pyEQL/pull/248
Clarify definition of pE vs. redox potential in documentation by @ugognw in https://github.com/KingsburyLab/pyEQL/pull/253
Fix batch of sphinx warnings by @ugognw in https://github.com/KingsburyLab/pyEQL/pull/255 ### 🧹 House-Keeping
modify pre-commit; run on all files by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/191
Update pre commit configuration by @ugognw in https://github.com/KingsburyLab/pyEQL/pull/259 ### 💥 Breaking Changes
Remove deprecated listXXX methods; deprecate addsolvent by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/273 ### 🤷‍♂️ Other Changes
Bump pypa/gh-action-pypi-publish from 1.10.1 to 1.10.2 in the actions group by @dependabot[bot] in https://github.com/KingsburyLab/pyEQL/pull/189
Automated dependency upgrades by @github-actions[bot] in https://github.com/KingsburyLab/pyEQL/pull/185
Bump pypa/gh-action-pypi-publish from 1.10.2 to 1.10.3 in the actions group by @dependabot[bot] in https://github.com/KingsburyLab/pyEQL/pull/193
Bump pypa/gh-action-pypi-publish from 1.10.3 to 1.11.0 in the actions group by @dependabot[bot] in https://github.com/KingsburyLab/pyEQL/pull/198
Automated dependency upgrades by @github-actions[bot] in https://github.com/KingsburyLab/pyEQL/pull/194
Bump the actions group across 1 directory with 2 updates by @dependabot[bot] in https://github.com/KingsburyLab/pyEQL/pull/206
CI: don't fail on FutureWarning by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/208
bump monty to 2024.12.10; address pint deprecation warning by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/209
Bump pypa/gh-action-pypi-publish from 1.12.2 to 1.12.4 in the actions group across 1 directory by @dependabot[bot] in https://github.com/KingsburyLab/pyEQL/pull/212
Automated dependency upgrades by @github-actions[bot] in https://github.com/KingsburyLab/pyEQL/pull/211
Automated dependency upgrades by @github-actions[bot] in https://github.com/KingsburyLab/pyEQL/pull/226
Automated dependency upgrades by @github-actions[bot] in https://github.com/KingsburyLab/pyEQL/pull/235
Bump jinja2 from 3.1.4 to 3.1.6 in /requirements by @dependabot[bot] in https://github.com/KingsburyLab/pyEQL/pull/232
Automated dependency upgrades by @github-actions[bot] in https://github.com/KingsburyLab/pyEQL/pull/237
bump pint to 0.24.1 by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/238
bump pint to v0.24.4 by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/239
Automated dependency upgrades by @github-actions[bot] in https://github.com/KingsburyLab/pyEQL/pull/245
Update Python version classifiers in pyproject.toml by @ugognw in https://github.com/KingsburyLab/pyEQL/pull/247
Bump urllib3 from 1.26.20 to 2.5.0 in /requirements by @dependabot[bot] in https://github.com/KingsburyLab/pyEQL/pull/251
Bump requests from 2.32.3 to 2.32.4 in /requirements by @dependabot[bot] in https://github.com/KingsburyLab/pyEQL/pull/249
bump maggma to v0.71.4 by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/265
bump pymatgen to v2025.1.9 by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/266

New Contributors

@YitongPan1 made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/196
@githubalexliu made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/197
@NikhilDhruv made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/204
@ugognw made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/248

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.2.0...v1.3.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] 5 months ago

pyEQL - v1.2.0

Version 1.2.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

database fixes by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/190 ### 🤷‍♂️ Other Changes
pymatgen>=2024.9.10 updated after bugfix and conflict resolve by @abhardwaj73 in https://github.com/KingsburyLab/pyEQL/pull/188

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.1.6...v1.2.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 1 year ago

pyEQL - v1.1.6

Version 1.1.6

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Bugfix in gettotalamount; CHANGELOG for next version by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/182 ### 🛠 Enhancements
Revise 'Mixing Functions' by @Jaebeom-P in https://github.com/KingsburyLab/pyEQL/pull/178 ### 🤷‍♂️ Other Changes
Refactor logging for _adjust_charge_balance by @SuixiongTay in https://github.com/KingsburyLab/pyEQL/pull/162
add lowest-direct dependency resolution by @abhardwaj73 in https://github.com/KingsburyLab/pyEQL/pull/163
updated python-version line 48 and removed dev by @abhardwaj73 in https://github.com/KingsburyLab/pyEQL/pull/164
Update post-process.yml by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/165
Update post-process.yml by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/166
Set minimum iapws >1.0.0 by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/167
pin pytest>=7 by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/168
set minimum dependency versions by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/172
Set mininum dependency versions, part 2 by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/173
set minimum pytest-cov dependency by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/174
set minimum dependency versions by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/175
set minimum dependency versions by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/176
bump minimum scipy by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/177

New Contributors

@SuixiongTay made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/162
@abhardwaj73 made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/163
@Jaebeom-P made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/178

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.1.5...v1.1.6

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 1 year ago

pyEQL - v1.1.5

Version 1.1.5

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Hotfix v1.1.5 - remove stray assert statement by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/156

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.1.4...v1.1.5

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 1 year ago

pyEQL - v1.1.4

Version 1.1.4

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Fix erroneous guard statement in pH charge balancing by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/155

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.1.3...v1.1.4

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 1 year ago

pyEQL - v1.1.3

Version 1.1.3

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Solution: fix pH charge balancing bug and possible water ion imbalance by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/154

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.1.2...v1.1.3

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 1 year ago

pyEQL - v1.1.2

Version 1.1.2

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Solution: fix auto charge balance bug by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/153

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.1.1...v1.1.2

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 1 year ago

pyEQL - v1.1.1

Version 1.1.1

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

DB: add missing units to radius_ionic for Cr+3 and Ni+2 by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/148
Equlibrate: fix bug with pH charge balancing; mypy by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/150 ### 🛠 Enhancements
Solution: add automatic charge balancing and other misc improvements by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/151 ### 🏥 Package Health
CI: updates per scientific python repo review by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/149

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.0.3...v1.1.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 1 year ago

pyEQL - v1.0.3

Version 1.0.3

See CHANGELOG for a detailed explanation of changes.

What's Changed

🛠 Enhancements

standardize_formula: parse super and subscripts in ion formulae by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/147 ### 🧹 House-Keeping
move all config to pyproject.toml by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/135

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.0.2...v1.0.3

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 1 year ago

pyEQL - v1.1.0

Version 1.1.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🤷‍♂️ Other Changes

Fix incorrect display of NH4+, NH3, and other formulas by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/145

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.0.1...v1.1.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 1 year ago

pyEQL - v1.0.2

Version 1.0.2

See CHANGELOG for a detailed explanation of changes.

What's Changed

🤷‍♂️ Other Changes

Fix incorrect display of NH4+, NH3, and other formulas by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/145

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.0.1...v1.0.2

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 1 year ago

Version 1.0.1

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Set character encoding explicitly in JSONStore by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/134
Fix charge balancing error and dependency housekeeping by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/142 ### 📖 Documentation
Fix a missing close parenthesis in docstring by @Andrew-S-Rosen in https://github.com/KingsburyLab/pyEQL/pull/124

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v1.0.0...v1.0.1

Scientific Software - Peer-reviewed - Python
Published by rkingsbury over 1 year ago

pyEQL - v1.0.0

Version 1.0.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🛠 Enhancements

Overhaul logging system by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/119 ### 💥 Breaking Changes
remove deprecated methods by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/121

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.15.1...v1.0.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] almost 2 years ago

pyEQL - v0.15.1

Version 0.15.1

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Solution.gettotalamount: fix error on ppm unit by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/120

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.15.0...v0.15.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] almost 2 years ago

pyEQL - v0.15.0

Version 0.15.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Solution: fixes failures when oxi state is unknown by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/117
NativeEOS: ensure equilibrate does not change solvent mass by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/118

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.14.0...v0.15.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] almost 2 years ago

pyEQL - v0.14.0

Version 0.14.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🛠 Enhancements

Testing, documentation, and exception handling for Apple Silicon by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/111

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.13.0...v0.14.0

Scientific Software - Peer-reviewed - Python
Published by rkingsbury almost 2 years ago

pyEQL - v0.13.0

Version 0.13.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Docs: cleanups per JOSS review by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/112
alpha: fix incorrect calculation by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/113

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.12.2...v0.13.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] almost 2 years ago

pyEQL - v0.12.2

Version 0.12.2

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Solution.gettotalamount: bugfix for aliased units like ppm by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/107

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.12.1...v0.12.2

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] almost 2 years ago

pyEQL - v0.12.1

Version 0.12.1

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Solution.gettotalamount: bufix for mass based units by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/105
Solute.fromformula: fix oxistates bug (#103) by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/106

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.12.0...v0.12.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] almost 2 years ago

pyEQL - v0.12.0

Version 0.12.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Solution.add: fix minor bug affecting inherited classes by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/92 ### 🛠 Enhancements
Solution: add defaultdiffusioncoeff by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/101 ### 🤷‍♂️ Other Changes
Revert change to add by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/93

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.11.1...v0.12.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] almost 2 years ago

pyEQL - v0.11.1

Version 0.11.1

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Solution: fix from_preset packaging error by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/89 ### 🛠 Enhancements
Add tests for gibbsmix and entropymix by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/83 ### 🧹 House-Keeping
Address the repo review items by @DhruvDuseja in https://github.com/KingsburyLab/pyEQL/pull/70

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.11.0...v0.11.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] about 2 years ago

pyEQL - v0.11.0

Version 0.11.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

equilibrate(): fix charge balancing bugs in Native and PhreeqC engines by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/82 ### 🛠 Enhancements
PHREQC engine enhancements by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/81

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.10.1...v0.11.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] about 2 years ago

pyEQL - v0.10.1

Version 0.10.1

See CHANGELOG for a detailed explanation of changes.

What's Changed

🛠 Enhancements

Use IAPWS97 for speed; cache instance via utility function by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/80
Miscellanous small enhancements by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/79

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.10.0...v0.10.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] about 2 years ago

pyEQL - v0.10.0

Version 0.10.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🎉 New Features

Replace autogenerate() with a Solution class method by @kirill-push in https://github.com/KingsburyLab/pyEQL/pull/67
D temp by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/78 ### 📖 Documentation
docs: update demo, add tutorial notebooks by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/76 ### 🧹 House-Keeping
add python 3.12 to CI, readme by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/77

New Contributors

@kirill-push made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/67

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.9.2...v0.10.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] about 2 years ago

pyEQL - v0.9.2

Version 0.9.2

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Restore duplicate log filtering by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/74 ### 📖 Documentation
Fix link in README to pyscaffold by @Andrew-S-Rosen in https://github.com/KingsburyLab/pyEQL/pull/73

New Contributors

@Andrew-S-Rosen made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/73

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.9.1...v0.9.2

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] about 2 years ago

pyEQL - v0.9.1

Version 0.9.1

See CHANGELOG for a detailed explanation of changes.

What's Changed

🎉 New Features

Add utility method to format dictionary by @DhruvDuseja in https://github.com/KingsburyLab/pyEQL/pull/65 ### 🛠 Enhancements
Performance Improvements by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/72

New Contributors

@DhruvDuseja made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/65

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.9.0...v0.9.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] about 2 years ago

pyEQL - v0.9.0

Version 0.9.0

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

Fix Solution serialization by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/46 ### 🛠 Enhancements
Solution: always sort components by amount by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/47
Solution: add print(), deprecate list_xxx methods by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/30 ### 📖 Documentation
Documentation overhaul by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/49 ### 🧹 House-Keeping
remove pyEQL.unit deprecation warning by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/51 ### 🏥 Package Health
Drop python 3.8 support by @rkingsbury in https://github.com/KingsburyLab/pyEQL/pull/48

New Contributors

@github-actions made their first contribution in https://github.com/KingsburyLab/pyEQL/pull/50

Full Changelog: https://github.com/KingsburyLab/pyEQL/compare/v0.8.1...v0.9.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] about 2 years ago

pyEQL - v0.8.1

Version 0.8.1

See CHANGELOG for a detailed explanation of changes.

What's Changed

🐛 Bug Fixes

serialization and copy bugfixes and enhancements by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/45

Full Changelog: https://github.com/rkingsbury/pyEQL/compare/v0.8.0...v0.8.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] about 2 years ago

pyEQL - v0.8.0

Version 0.8.0

See CHANGELOG for a complete list of changes.

What's Changed

🎉 New Features

Speciation support via phreeqpython by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/39
add PhreeqcEOS electrolyte modeling engine by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/43 ### 🐛 Bug Fixes
Fix bug in gettransportnumber; add tests of temp-dependent diffusion coefficient by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/44 ### 🛠 Enhancements
Sort database by formula and improve oxistateguesses by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/42

Full Changelog: https://github.com/rkingsbury/pyEQL/compare/v0.7.2...v0.8.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

pyEQL - v0.7.2

Version 0.7.2

See CHANGELOG for a complete list of changes.

What's Changed

🛠 Enhancements

CI enhancements and Zenodo badge by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/41

Full Changelog: https://github.com/rkingsbury/pyEQL/compare/v0.7.1...v0.7.2

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

What's Changed

Bump rymndhng/release-on-push-action from 0.27.0 to 0.28.0 by @dependabot in https://github.com/rkingsbury/pyEQL/pull/37
Bump pypa/gh-action-pypi-publish from 1.8.8 to 1.8.10 by @dependabot in https://github.com/rkingsbury/pyEQL/pull/38
improvements in element / chemistry handling by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/36

New Contributors

@dependabot made their first contribution in https://github.com/rkingsbury/pyEQL/pull/37

Full Changelog: https://github.com/rkingsbury/pyEQL/compare/v0.7.0...v0.7.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

What's Changed

Solution: sanitize all formulas by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/34

Full Changelog: https://github.com/rkingsbury/pyEQL/compare/v0.6.1...v0.7.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

What's Changed

v0.6.0 - modernization release by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/22
Arithmetic operators for Solution by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/28
Units cleanups and enhancements by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/29
rename UnitRegistry from unit -> ureg by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/31
UnitRegistry: add deprecation warning for ureg by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/32
Solution: add TDS / totaldissolvedsolids by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/33
Solution: enable passing EOS instance as engine by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/35

Full Changelog: https://github.com/rkingsbury/pyEQL/compare/v0.6.0...v0.6.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

What's Changed

Feature: move database to modern .JSON format by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/25
Documentation overhaul part 1 by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/26
Solution.volume property getter/setter by @rkingsbury in https://github.com/rkingsbury/pyEQL/pull/27

Full Changelog: https://github.com/rkingsbury/pyEQL/compare/0.5.2...v0.6.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

pyEQL - pyEQL 0.5.2

This release addresses a bug that caused much of pyEQL to break following an upstream change in the pint library.

Scientific Software - Peer-reviewed - Python
Published by rkingsbury over 5 years ago

pyEQL 0.5.0

A feature release collecting various improvements made over the last few years.

Changes

Implement the effective Pitzer model for improved activity calculations in multicomponent solutions
Add support for calculation of activity and osmotic coefficients on different scales
Add support for calculating % by weight to get_amount()
Added methods for calculating the osmolarity or osmolality of a Solution
Add the ability to filter list_concentrations() to show only cations or anions
Add two medical solutions - normal saline and Ringer's lacate - to the autogenerate method
Add shorthand abbreviations for 'seawater' and 'wastewater' in the autogenerate method
Enhance automatic test suite to compare results with experimental data based on relative error
Add test suites for the effective Pitzer model and a multicomponent salt solution
DEPRECATED getmolefraction. Use get_amount() instead
Fix bug causing getactivitycoefficient to fail if the solute concentration was zero

Scientific Software - Peer-reviewed - Python
Published by rkingsbury over 7 years ago

pyEQL - pyEQL 0.4.0 - feature and bugfix release

pyEQL 0.4.0

This release contains several important bug fixes related to activity correction and osmotic pressure calculations, a new method for calculating the dielectric constants of salt solutions, and additions to the autogenerate() method that make it easy to create common solutions.

You can read more and see examples of the new features in the release announcement.

Changes

Add ability to calculate dielectric constant based on solution composition for salts
Add database entries for the viscosity 'B' parameter for 63 more inorganic ions
Add domestic wastewater and human urine to the autogenerate() method
Improve entry point for running automated tests (#16, thanks Hernan Grecco)
Significantly expand documentation of activity correction methods
Make output of getosmoticcoefficient more verbose when Pitzer parameters are not found
Fix bug causing activity corrections for non 1:1 salts to be calculated incorrectly (#15)
Fix bug causing 'bad operand type' error when calculating osmotic pressure on some systems
Fix bug causing ValueError exceptions when a solute has zero concentration
Numerous fixes and corrections in the documentation

Scientific Software - Peer-reviewed - Python
Published by rkingsbury over 9 years ago

pyEQL - Packaging Hotfix

Some packaging errors in v0.3.0 were preventing pyEQL from install properly from PyPi. This release fixes those problems.

Scientific Software - Peer-reviewed - Python
Published by rkingsbury almost 10 years ago

pyEQL -

This release includes many small fixes and enhancements, plus an expanded set of database entries and some new methods for calculating hardness, alkalinity, charge balance, total element concentration, and Bjerrum length. There is also a new method for automatically generating common solutions like seawater.

See the full release announcement on my personal site.

Scientific Software - Peer-reviewed - Python
Published by rkingsbury almost 10 years ago

pyEQL - bugfix release for get_amount()

Closes #12

Scientific Software - Peer-reviewed - Python
Published by rkingsbury over 10 years ago

pyEQL -

Scientific Software - Peer-reviewed - Python
Published by rkingsbury over 10 years ago

pyEQL - First public release

Scientific Software - Peer-reviewed - Python
Published by rkingsbury almost 11 years ago

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