pyEQL 1.1.6__tar.gz → 1.2.0__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {pyeql-1.1.6 → pyeql-1.2.0}/.github/workflows/post-process.yml +0 -5
- {pyeql-1.1.6 → pyeql-1.2.0}/.github/workflows/release.yml +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/.github/workflows/testing.yaml +3 -7
- {pyeql-1.1.6 → pyeql-1.2.0}/.github/workflows/upgrade_dependencies.yml +4 -4
- {pyeql-1.1.6 → pyeql-1.2.0}/.pre-commit-config.yaml +7 -7
- {pyeql-1.1.6 → pyeql-1.2.0}/CHANGELOG.md +17 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/CITATION.cff +6 -6
- {pyeql-1.1.6/src/pyEQL.egg-info → pyeql-1.2.0}/PKG-INFO +5 -5
- {pyeql-1.1.6 → pyeql-1.2.0}/README.md +2 -2
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/changelog.md +17 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/creating.md +0 -2
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/readme.md +2 -2
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/requirements.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/pyproject.toml +2 -2
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/macos-latest_py3.10.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/macos-latest_py3.10_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/macos-latest_py3.11.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/macos-latest_py3.11_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/macos-latest_py3.12.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/macos-latest_py3.12_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/macos-latest_py3.9.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/macos-latest_py3.9_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/ubuntu-latest_py3.10.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/ubuntu-latest_py3.10_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/ubuntu-latest_py3.11.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/ubuntu-latest_py3.11_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/ubuntu-latest_py3.12.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/ubuntu-latest_py3.12_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/ubuntu-latest_py3.9.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/ubuntu-latest_py3.9_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/windows-latest_py3.10.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/windows-latest_py3.10_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/windows-latest_py3.11.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/windows-latest_py3.11_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/windows-latest_py3.12.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/windows-latest_py3.12_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/windows-latest_py3.9.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/requirements/windows-latest_py3.9_extras.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/setup.py +1 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/database/pyeql_db.json +128 -326
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/functions.py +7 -7
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/presets/Ringers lactate.yaml +3 -3
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/presets/normal saline.yaml +3 -3
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/presets/rainwater.yaml +3 -3
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/presets/seawater.yaml +3 -3
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/presets/urine.yaml +3 -3
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/presets/wastewater.yaml +3 -3
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/utils.py +18 -9
- {pyeql-1.1.6 → pyeql-1.2.0/src/pyEQL.egg-info}/PKG-INFO +5 -5
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL.egg-info/requires.txt +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_activity.py +2 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_bulk_properties.py +0 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_debye_length.py +1 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_density.py +1 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_dielectric.py +3 -2
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_effective_pitzer.py +3 -2
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_equilibrium.py +1 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_functions.py +19 -21
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_mixed_electrolyte_activity.py +1 -1
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_phreeqc.py +10 -10
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_salt_matching.py +1 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_solute.py +1 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_solution.py +12 -11
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_volume_concentration.py +5 -5
- {pyeql-1.1.6 → pyeql-1.2.0}/.coveragerc +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/.gitattributes +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/.github/dependabot.yml +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/.github/pull_request_template.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/.github/release.yml +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/.gitignore +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/.readthedocs.yml +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/.zenodo.json +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/AUTHORS.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/COPYING +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/LICENSE.txt +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/MANIFEST.in +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/Makefile +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/_static/.gitignore +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/amounts.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/arithmetic.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/authors.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/chemistry.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/class_solution.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/conf.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/contributing.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/database.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/engines.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/examples/.ipynb_checkpoints/pyEQL_demo_1-checkpoint.ipynb +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/examples/.ipynb_checkpoints/pyeql_demo-checkpoint.ipynb +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/examples/.ipynb_checkpoints/pyeql_tutorial_database-checkpoint.ipynb +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/examples/.ipynb_checkpoints/pyeql_tutorial_osmotic_pressure-checkpoint.ipynb +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/examples/.ipynb_checkpoints/speedup-checkpoint.ipynb +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/examples/pyEQL_demo_1.ipynb +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/examples/pyeql_demo.ipynb +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/examples/pyeql_tutorial_database.ipynb +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/examples/pyeql_tutorial_osmotic_pressure.ipynb +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/examples/speedup.ipynb +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/index.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/installation.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/internal.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/license.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/mixing.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/quickstart.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/serialization.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/tutorials.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/docs/units.md +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/pyeql-logo.png +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/pyeql-logo.svg +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/setup.cfg +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/__init__.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/activity_correction.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/database/geothermal.dat +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/database/llnl.dat +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/database/phreeqc_license.txt +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/engines.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/equilibrium.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/salt_ion_match.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/solute.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL/solution.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL.egg-info/SOURCES.txt +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL.egg-info/dependency_links.txt +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/src/pyEQL.egg-info/top_level.txt +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/conftest.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_logging.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_osmotic_coeff.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_solute_properties.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tests/test_utils.py +0 -0
- {pyeql-1.1.6 → pyeql-1.2.0}/tox.ini +0 -0
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## [1.2.0] - 2024-09-24
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doi: 10.5281/zenodo.8332915
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message: If you use this software, please cite our article in the
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Journal of Open Source Software.
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orcid: "https://orcid.org/0000-0002-7168-3967"
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date-published: 2024-03-25
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Metadata-Version: 2.1
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Name: pyEQL
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Version: 1.
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Version: 1.2.0
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Summary: A python interface for solution chemistry
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Author-email: Ryan Kingsbury <kingsbury@princeton.edu>
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Project-URL: Docs, https://pyeql.readthedocs.io/
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[](https://pyeql.readthedocs.io/en/latest/)
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[](https://github.com/KingsburyLab/pyeql/actions?query=workflow%3Atesting)
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[](https://codecov.io/gh/KingsburyLab/pyeql)
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-

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[](https://doi.org/10.5281/zenodo.8332915)
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[](https://badge.fury.io/py/pyEQL)
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[](https://joss.theoj.org/papers/bdd9e247ea9736a0fdbbd5fe12bef7a6)
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### Dependencies
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for older version of Python.
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- [pint](https://github.com/hgrecco/pint) - for units-aware calculations
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[](https://pyeql.readthedocs.io/en/latest/)
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[](https://github.com/KingsburyLab/pyeql/actions?query=workflow%3Atesting)
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### Dependencies
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- [pint](https://github.com/hgrecco/pint) - for units-aware calculations
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The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
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and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
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## [1.2.0] - 2024-09-24
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- Database: removed several erroneous species (such as `CO32-` which was really `CO3[-2]`),
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corrected other parsing errors, and updated formula syntax for consistency with recent
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`standardize_formula` changes (e.g., `H4NCl -> NH4Cl`) (#190, @rkingsbury)
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### Changed
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### Removed
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- **BREAKING** - dropped python 3.9 support, in accordance with numpy deprecation policy.
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(#188, @abhardwaj73)
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## [1.1.6] - 2024-09-01
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### Fixed
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The `Solution` class defines a pythonic interface for **creating**, **modifying**, and **estimating properties** of electrolyte solutions. It is the core feature of `pyEQL` and the primary user-facing class. There are several ways to create a `Solution`.
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## Empty solution
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With no input arguments, you get an empty `Solution` at pH 7 and 1 atm pressure.
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You can also specify conditions such as temperature, pressure, pH, and pE (redox potential).
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Finally, you can manually create a solution with any list of solutes, temperature, pressure, etc. that you need:
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```python
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[](https://pyeql.readthedocs.io/en/latest/)
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[](https://github.com/KingsburyLab/pyeql/actions?query=workflow%3Atesting)
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[](https://codecov.io/gh/KingsburyLab/pyeql)
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[](https://badge.fury.io/py/pyEQL)
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[](https://joss.theoj.org/papers/bdd9e247ea9736a0fdbbd5fe12bef7a6)
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### Dependencies
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[NEP 29](https://numpy.org/neps/nep-0029-deprecation_policy.html) deprecation policy
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for older version of Python.
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- [pint](https://github.com/hgrecco/pint) - for units-aware calculations
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"Topic :: Scientific/Engineering",
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license = {file = "LICENSE"}
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requires-python = ">=3.
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requires-python = ">=3.10"
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