diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index 662fc228..60889a38 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -33,26 +33,32 @@ jobs: strategy: max-parallel: 6 matrix: - python-version: ["3.9", "3.10", "3.11", "3.12"] + version: + - { python: "3.9", resolution: highest, extras: testing } + - { python: "3.10", resolution: lowest-direct, extras: testing } + - { python: "3.11", resolution: highest, extras: testing } + - { python: "3.12", resolution: lowest-direct, extras: testing } os: - ubuntu-latest - macos-latest - windows-latest - macos-14 exclude: - - os: macos-14 - python-version: "3.9" + - {version: { + python: "3.9" }, + os: macos-14 } runs-on: ${{ matrix.os }} steps: - uses: actions/checkout@v4 - name: Setup Python uses: actions/setup-python@v5 with: - python-version: ${{ matrix.python-version }}${{ matrix.dev }} + python-version: ${{ matrix.version.python }} - name: Install test requirements run: | python -m pip install --upgrade pip - pip install -e ".[testing]" + pip install uv + uv pip install '.[${{ matrix.version.extras }}]' --system --resolution=${{ matrix.version.resolution }} - name: Run tests run: | pytest -n auto --cov=src/pyEQL --cov-report=xml diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml index 50987c5e..6d4b8c06 100644 --- a/.github/workflows/release.yml +++ b/.github/workflows/release.yml @@ -57,4 +57,4 @@ jobs: tox -e clean,build - name: Upload to PyPi - uses: pypa/gh-action-pypi-publish@v1.8.14 + uses: pypa/gh-action-pypi-publish@v1.9.0 diff --git a/pyproject.toml b/pyproject.toml index 9b5319be..e025d12e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,13 +21,13 @@ license = {file = "LICENSE"} requires-python = ">=3.9" dependencies = [ "pint>=0.19", - "numpy<2", - "scipy", + "numpy>1.26,<2", + "scipy>=1.12", "pymatgen==2024.5.1", - "iapws", + "iapws>=1.5.3", "monty>=2024.7.29", "maggma>=0.67.0", - "phreeqpython", + "phreeqpython>=1.5.2", ] [project.urls] @@ -38,14 +38,14 @@ Package = "https://pypi.org/project/pyEQL" [project.optional-dependencies] testing = [ - "setuptools", - "pre-commit", - "pytest", - "pytest-cov", - "pytest-xdist", + "setuptools>=68", + "pre-commit>=2", + "pytest>=7", + "pytest-cov>=2.11", + "pytest-xdist>2", "black", - "mypy", - "ruff", + "mypy>1", + "ruff>0.0.100", "tox<4", ] docs = [ diff --git a/requirements/macos-latest_py3.10.txt b/requirements/macos-latest_py3.10.txt index 2161cbb2..c3dd43c8 100644 --- a/requirements/macos-latest_py3.10.txt +++ b/requirements/macos-latest_py3.10.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -33,7 +33,7 @@ charset-normalizer==3.3.2 # via requests contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -67,13 +67,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -95,7 +95,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -116,9 +116,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -130,9 +130,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -154,9 +154,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -164,7 +164,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -188,17 +188,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/macos-latest_py3.10_extras.txt b/requirements/macos-latest_py3.10_extras.txt index 771addd8..030c8c93 100644 --- a/requirements/macos-latest_py3.10_extras.txt +++ b/requirements/macos-latest_py3.10_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -43,9 +43,9 @@ click==8.1.7 # via black contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -60,7 +60,7 @@ docutils==0.20.1 # myst-parser # sphinx # sphinx-rtd-theme -exceptiongroup==1.2.1 +exceptiongroup==1.2.2 # via pytest execnet==2.1.1 # via pytest-xdist @@ -106,7 +106,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -115,7 +115,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -123,7 +123,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -132,13 +132,13 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via # black # mypy -myst-parser[linkify]==3.0.1 +myst-parser[linkify]==4.0.0 # via pyEQL (setup.py) networkx==3.3 # via pymatgen @@ -155,7 +155,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -182,19 +182,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -208,9 +208,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -226,7 +226,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -245,12 +245,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -262,7 +262,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -272,7 +272,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -291,9 +291,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -301,27 +301,27 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tomli==2.0.1 # via @@ -333,7 +333,7 @@ tomli==2.0.1 # tox tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/macos-latest_py3.11.txt b/requirements/macos-latest_py3.11.txt index 72022d97..9ca78d90 100644 --- a/requirements/macos-latest_py3.11.txt +++ b/requirements/macos-latest_py3.11.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -33,7 +33,7 @@ charset-normalizer==3.3.2 # via requests contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -67,13 +67,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -95,7 +95,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -116,9 +116,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -130,9 +130,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -154,9 +154,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -164,7 +164,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -188,17 +188,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/macos-latest_py3.11_extras.txt b/requirements/macos-latest_py3.11_extras.txt index 822c350a..745e2833 100644 --- a/requirements/macos-latest_py3.11_extras.txt +++ b/requirements/macos-latest_py3.11_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -43,9 +43,9 @@ click==8.1.7 # via black contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -104,7 +104,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -113,7 +113,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -121,7 +121,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -130,13 +130,13 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via # black # mypy -myst-parser[linkify]==3.0.1 +myst-parser[linkify]==4.0.0 # via pyEQL (setup.py) networkx==3.3 # via pymatgen @@ -153,7 +153,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -180,19 +180,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -206,9 +206,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -224,7 +224,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -243,12 +243,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -260,7 +260,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -270,7 +270,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -289,9 +289,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -299,31 +299,31 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/macos-latest_py3.12.txt b/requirements/macos-latest_py3.12.txt index 821797d1..781c52df 100644 --- a/requirements/macos-latest_py3.12.txt +++ b/requirements/macos-latest_py3.12.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -33,7 +33,7 @@ charset-normalizer==3.3.2 # via requests contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -67,13 +67,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -95,7 +95,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -116,9 +116,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -130,9 +130,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -154,9 +154,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -164,7 +164,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -188,17 +188,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/macos-latest_py3.12_extras.txt b/requirements/macos-latest_py3.12_extras.txt index 102c681b..f100f63b 100644 --- a/requirements/macos-latest_py3.12_extras.txt +++ b/requirements/macos-latest_py3.12_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -43,9 +43,9 @@ click==8.1.7 # via black contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -104,7 +104,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -113,7 +113,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -121,7 +121,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -130,13 +130,13 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via # black # mypy -myst-parser[linkify]==3.0.1 +myst-parser[linkify]==4.0.0 # via pyEQL (setup.py) networkx==3.3 # via pymatgen @@ -153,7 +153,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -180,19 +180,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -206,9 +206,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -224,7 +224,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -243,12 +243,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -260,7 +260,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -270,7 +270,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -289,9 +289,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -299,31 +299,31 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/macos-latest_py3.9.txt b/requirements/macos-latest_py3.9.txt index a9ebded8..7f9c5f9a 100644 --- a/requirements/macos-latest_py3.9.txt +++ b/requirements/macos-latest_py3.9.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -33,7 +33,7 @@ charset-normalizer==3.3.2 # via requests contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -71,13 +71,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -99,7 +99,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -120,9 +120,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -134,9 +134,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -158,9 +158,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -168,7 +168,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -192,17 +192,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen @@ -215,6 +215,7 @@ typing-extensions==4.12.2 # pydantic # pydantic-core # pydash + # spglib tzdata==2024.1 # via pandas uncertainties==3.2.2 diff --git a/requirements/macos-latest_py3.9_extras.txt b/requirements/macos-latest_py3.9_extras.txt index f1e189ab..968615a9 100644 --- a/requirements/macos-latest_py3.9_extras.txt +++ b/requirements/macos-latest_py3.9_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -43,9 +43,9 @@ click==8.1.7 # via black contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -60,7 +60,7 @@ docutils==0.20.1 # myst-parser # sphinx # sphinx-rtd-theme -exceptiongroup==1.2.1 +exceptiongroup==1.2.2 # via pytest execnet==2.1.1 # via pytest-xdist @@ -82,7 +82,7 @@ idna==3.7 # via requests imagesize==1.4.1 # via sphinx -importlib-metadata==8.0.0 +importlib-metadata==8.2.0 # via sphinx importlib-resources==6.4.0 # via @@ -112,7 +112,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -121,7 +121,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -129,7 +129,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -138,7 +138,7 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via @@ -161,7 +161,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -188,19 +188,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -214,9 +214,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -232,7 +232,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -251,12 +251,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -268,7 +268,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -278,7 +278,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -297,9 +297,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -307,27 +307,27 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tomli==2.0.1 # via @@ -339,7 +339,7 @@ tomli==2.0.1 # tox tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen @@ -354,6 +354,7 @@ typing-extensions==4.12.2 # pydantic # pydantic-core # pydash + # spglib tzdata==2024.1 # via pandas uc-micro-py==1.0.3 diff --git a/requirements/ubuntu-latest_py3.10.txt b/requirements/ubuntu-latest_py3.10.txt index f83a331b..7da22d5b 100644 --- a/requirements/ubuntu-latest_py3.10.txt +++ b/requirements/ubuntu-latest_py3.10.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -33,7 +33,7 @@ charset-normalizer==3.3.2 # via requests contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -67,13 +67,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -95,7 +95,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -116,9 +116,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -130,9 +130,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -154,9 +154,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -164,7 +164,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -188,17 +188,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/ubuntu-latest_py3.10_extras.txt b/requirements/ubuntu-latest_py3.10_extras.txt index 849bec1d..a65f8675 100644 --- a/requirements/ubuntu-latest_py3.10_extras.txt +++ b/requirements/ubuntu-latest_py3.10_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -43,9 +43,9 @@ click==8.1.7 # via black contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -60,7 +60,7 @@ docutils==0.20.1 # myst-parser # sphinx # sphinx-rtd-theme -exceptiongroup==1.2.1 +exceptiongroup==1.2.2 # via pytest execnet==2.1.1 # via pytest-xdist @@ -106,7 +106,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -115,7 +115,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -123,7 +123,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -132,13 +132,13 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via # black # mypy -myst-parser[linkify]==3.0.1 +myst-parser[linkify]==4.0.0 # via pyEQL (setup.py) networkx==3.3 # via pymatgen @@ -155,7 +155,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -182,19 +182,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -208,9 +208,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -226,7 +226,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -245,12 +245,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -262,7 +262,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -272,7 +272,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -291,9 +291,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -301,27 +301,27 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tomli==2.0.1 # via @@ -333,7 +333,7 @@ tomli==2.0.1 # tox tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/ubuntu-latest_py3.11.txt b/requirements/ubuntu-latest_py3.11.txt index c5161bf2..f72b63aa 100644 --- a/requirements/ubuntu-latest_py3.11.txt +++ b/requirements/ubuntu-latest_py3.11.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -33,7 +33,7 @@ charset-normalizer==3.3.2 # via requests contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -67,13 +67,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -95,7 +95,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -116,9 +116,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -130,9 +130,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -154,9 +154,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -164,7 +164,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -188,17 +188,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/ubuntu-latest_py3.11_extras.txt b/requirements/ubuntu-latest_py3.11_extras.txt index 2d8e51a9..a8947d28 100644 --- a/requirements/ubuntu-latest_py3.11_extras.txt +++ b/requirements/ubuntu-latest_py3.11_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -43,9 +43,9 @@ click==8.1.7 # via black contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -104,7 +104,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -113,7 +113,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -121,7 +121,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -130,13 +130,13 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via # black # mypy -myst-parser[linkify]==3.0.1 +myst-parser[linkify]==4.0.0 # via pyEQL (setup.py) networkx==3.3 # via pymatgen @@ -153,7 +153,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -180,19 +180,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -206,9 +206,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -224,7 +224,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -243,12 +243,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -260,7 +260,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -270,7 +270,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -289,9 +289,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -299,31 +299,31 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/ubuntu-latest_py3.12.txt b/requirements/ubuntu-latest_py3.12.txt index 2a49f85e..2fbd92e6 100644 --- a/requirements/ubuntu-latest_py3.12.txt +++ b/requirements/ubuntu-latest_py3.12.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -33,7 +33,7 @@ charset-normalizer==3.3.2 # via requests contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -67,13 +67,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -95,7 +95,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -116,9 +116,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -130,9 +130,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -154,9 +154,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -164,7 +164,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -188,17 +188,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/ubuntu-latest_py3.12_extras.txt b/requirements/ubuntu-latest_py3.12_extras.txt index d31f81eb..946a399e 100644 --- a/requirements/ubuntu-latest_py3.12_extras.txt +++ b/requirements/ubuntu-latest_py3.12_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -43,9 +43,9 @@ click==8.1.7 # via black contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -104,7 +104,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -113,7 +113,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -121,7 +121,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -130,13 +130,13 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via # black # mypy -myst-parser[linkify]==3.0.1 +myst-parser[linkify]==4.0.0 # via pyEQL (setup.py) networkx==3.3 # via pymatgen @@ -153,7 +153,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -180,19 +180,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -206,9 +206,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -224,7 +224,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -243,12 +243,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -260,7 +260,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -270,7 +270,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -289,9 +289,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -299,31 +299,31 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/ubuntu-latest_py3.9.txt b/requirements/ubuntu-latest_py3.9.txt index dc8e5b31..d74bb5ed 100644 --- a/requirements/ubuntu-latest_py3.9.txt +++ b/requirements/ubuntu-latest_py3.9.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -33,7 +33,7 @@ charset-normalizer==3.3.2 # via requests contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -71,13 +71,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -99,7 +99,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -120,9 +120,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -134,9 +134,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -158,9 +158,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -168,7 +168,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -192,17 +192,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen @@ -215,6 +215,7 @@ typing-extensions==4.12.2 # pydantic # pydantic-core # pydash + # spglib tzdata==2024.1 # via pandas uncertainties==3.2.2 diff --git a/requirements/ubuntu-latest_py3.9_extras.txt b/requirements/ubuntu-latest_py3.9_extras.txt index 947abb46..ee687ad0 100644 --- a/requirements/ubuntu-latest_py3.9_extras.txt +++ b/requirements/ubuntu-latest_py3.9_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -43,9 +43,9 @@ click==8.1.7 # via black contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -60,7 +60,7 @@ docutils==0.20.1 # myst-parser # sphinx # sphinx-rtd-theme -exceptiongroup==1.2.1 +exceptiongroup==1.2.2 # via pytest execnet==2.1.1 # via pytest-xdist @@ -82,7 +82,7 @@ idna==3.7 # via requests imagesize==1.4.1 # via sphinx -importlib-metadata==8.0.0 +importlib-metadata==8.2.0 # via sphinx importlib-resources==6.4.0 # via @@ -112,7 +112,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -121,7 +121,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -129,7 +129,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -138,7 +138,7 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via @@ -161,7 +161,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -188,19 +188,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -214,9 +214,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -232,7 +232,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -251,12 +251,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -268,7 +268,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -278,7 +278,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -297,9 +297,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -307,27 +307,27 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tomli==2.0.1 # via @@ -339,7 +339,7 @@ tomli==2.0.1 # tox tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen @@ -354,6 +354,7 @@ typing-extensions==4.12.2 # pydantic # pydantic-core # pydash + # spglib tzdata==2024.1 # via pandas uc-micro-py==1.0.3 diff --git a/requirements/windows-latest_py3.10.txt b/requirements/windows-latest_py3.10.txt index b7d1ad2d..7cdcb1f3 100644 --- a/requirements/windows-latest_py3.10.txt +++ b/requirements/windows-latest_py3.10.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -35,7 +35,7 @@ colorama==0.4.6 # via tqdm contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -69,13 +69,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -97,7 +97,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -118,9 +118,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -132,9 +132,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -156,9 +156,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -166,7 +166,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -190,17 +190,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/windows-latest_py3.10_extras.txt b/requirements/windows-latest_py3.10_extras.txt index d897411e..09a0ae2a 100644 --- a/requirements/windows-latest_py3.10_extras.txt +++ b/requirements/windows-latest_py3.10_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -50,9 +50,9 @@ colorama==0.4.6 # tqdm contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -67,7 +67,7 @@ docutils==0.20.1 # myst-parser # sphinx # sphinx-rtd-theme -exceptiongroup==1.2.1 +exceptiongroup==1.2.2 # via pytest execnet==2.1.1 # via pytest-xdist @@ -113,7 +113,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -122,7 +122,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -130,7 +130,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -139,13 +139,13 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via # black # mypy -myst-parser[linkify]==3.0.1 +myst-parser[linkify]==4.0.0 # via pyEQL (setup.py) networkx==3.3 # via pymatgen @@ -162,7 +162,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -189,19 +189,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -215,9 +215,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -233,7 +233,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -252,12 +252,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -269,7 +269,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -279,7 +279,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -298,9 +298,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -308,27 +308,27 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tomli==2.0.1 # via @@ -340,7 +340,7 @@ tomli==2.0.1 # tox tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/windows-latest_py3.11.txt b/requirements/windows-latest_py3.11.txt index a2da89a4..57bc9440 100644 --- a/requirements/windows-latest_py3.11.txt +++ b/requirements/windows-latest_py3.11.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -35,7 +35,7 @@ colorama==0.4.6 # via tqdm contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -69,13 +69,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -97,7 +97,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -118,9 +118,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -132,9 +132,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -156,9 +156,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -166,7 +166,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -190,17 +190,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/windows-latest_py3.11_extras.txt b/requirements/windows-latest_py3.11_extras.txt index c5a453ff..e6911b1e 100644 --- a/requirements/windows-latest_py3.11_extras.txt +++ b/requirements/windows-latest_py3.11_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -50,9 +50,9 @@ colorama==0.4.6 # tqdm contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -111,7 +111,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -120,7 +120,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -128,7 +128,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -137,13 +137,13 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via # black # mypy -myst-parser[linkify]==3.0.1 +myst-parser[linkify]==4.0.0 # via pyEQL (setup.py) networkx==3.3 # via pymatgen @@ -160,7 +160,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -187,19 +187,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -213,9 +213,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -231,7 +231,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -250,12 +250,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -267,7 +267,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -277,7 +277,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -296,9 +296,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -306,31 +306,31 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/windows-latest_py3.12.txt b/requirements/windows-latest_py3.12.txt index c955b69b..bceb7c19 100644 --- a/requirements/windows-latest_py3.12.txt +++ b/requirements/windows-latest_py3.12.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -35,7 +35,7 @@ colorama==0.4.6 # via tqdm contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -69,13 +69,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -97,7 +97,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -118,9 +118,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -132,9 +132,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -156,9 +156,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -166,7 +166,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -190,17 +190,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/windows-latest_py3.12_extras.txt b/requirements/windows-latest_py3.12_extras.txt index 928e0a29..84d0d571 100644 --- a/requirements/windows-latest_py3.12_extras.txt +++ b/requirements/windows-latest_py3.12_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -50,9 +50,9 @@ colorama==0.4.6 # tqdm contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -111,7 +111,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -120,7 +120,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -128,7 +128,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -137,13 +137,13 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via # black # mypy -myst-parser[linkify]==3.0.1 +myst-parser[linkify]==4.0.0 # via pyEQL (setup.py) networkx==3.3 # via pymatgen @@ -160,7 +160,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -187,19 +187,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -213,9 +213,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -231,7 +231,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -250,12 +250,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -267,7 +267,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -277,7 +277,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -296,9 +296,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -306,31 +306,31 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen diff --git a/requirements/windows-latest_py3.9.txt b/requirements/windows-latest_py3.9.txt index 25aca11d..123e6ee1 100644 --- a/requirements/windows-latest_py3.9.txt +++ b/requirements/windows-latest_py3.9.txt @@ -10,22 +10,22 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -35,7 +35,7 @@ colorama==0.4.6 # via tqdm contourpy==1.2.1 # via matplotlib -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -73,13 +73,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -101,7 +101,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -122,9 +122,9 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pybtex==0.24.0 # via pymatgen @@ -136,9 +136,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pymatgen==2024.5.1 # via pyEQL (setup.py) @@ -160,9 +160,9 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -170,7 +170,7 @@ referencing==0.35.1 # jsonschema-specifications requests==2.32.3 # via pymatgen -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -194,17 +194,17 @@ six==1.16.0 # via # pybtex # python-dateutil -spglib==2.4.0 +spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen @@ -217,6 +217,7 @@ typing-extensions==4.12.2 # pydantic # pydantic-core # pydash + # spglib tzdata==2024.1 # via pandas uncertainties==3.2.2 diff --git a/requirements/windows-latest_py3.9_extras.txt b/requirements/windows-latest_py3.9_extras.txt index 1ea38ae0..bfaa13b1 100644 --- a/requirements/windows-latest_py3.9_extras.txt +++ b/requirements/windows-latest_py3.9_extras.txt @@ -12,26 +12,26 @@ annotated-types==0.7.0 # via pydantic appdirs==1.4.4 # via pint -attrs==23.2.0 +attrs==24.2.0 # via # jsonlines # jsonschema # referencing -babel==2.15.0 +babel==2.16.0 # via sphinx -bcrypt==4.1.3 +bcrypt==4.2.0 # via paramiko -black==24.4.2 +black==24.8.0 # via pyEQL (setup.py) -boto3==1.34.142 +boto3==1.34.158 # via maggma -botocore==1.34.142 +botocore==1.34.158 # via # boto3 # s3transfer certifi==2024.7.4 # via requests -cffi==1.16.0 +cffi==1.17.0 # via # cryptography # pynacl @@ -50,9 +50,9 @@ colorama==0.4.6 # tqdm contourpy==1.2.1 # via matplotlib -coverage[toml]==7.5.4 +coverage[toml]==7.6.1 # via pytest-cov -cryptography==42.0.8 +cryptography==43.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -67,7 +67,7 @@ docutils==0.20.1 # myst-parser # sphinx # sphinx-rtd-theme -exceptiongroup==1.2.1 +exceptiongroup==1.2.2 # via pytest execnet==2.1.1 # via pytest-xdist @@ -89,7 +89,7 @@ idna==3.7 # via requests imagesize==1.4.1 # via sphinx -importlib-metadata==8.0.0 +importlib-metadata==8.2.0 # via sphinx importlib-resources==6.4.0 # via @@ -119,7 +119,7 @@ latexcodec==3.0.0 # via pybtex linkify-it-py==2.0.3 # via myst-parser -maggma==0.69.0 +maggma==0.69.1 # via pyEQL (setup.py) markdown-it-py==3.0.0 # via @@ -128,7 +128,7 @@ markdown-it-py==3.0.0 # rich markupsafe==2.1.5 # via jinja2 -matplotlib==3.9.1 +matplotlib==3.9.1.post1 # via pymatgen mdit-py-plugins==0.4.1 # via myst-parser @@ -136,7 +136,7 @@ mdurl==0.1.2 # via markdown-it-py mongomock==4.1.2 # via maggma -monty==2024.5.24 +monty==2024.7.30 # via # maggma # pyEQL (setup.py) @@ -145,7 +145,7 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -mypy==1.10.1 +mypy==1.11.1 # via pyEQL (setup.py) mypy-extensions==1.0.0 # via @@ -168,7 +168,7 @@ numpy==1.26.4 # pymatgen # scipy # spglib -orjson==3.10.6 +orjson==3.10.7 # via maggma packaging==24.1 # via @@ -195,19 +195,19 @@ phreeqpython==1.5.2 # via pyEQL (setup.py) pillow==10.4.0 # via matplotlib -pint==0.24.1 +pint==0.24.3 # via pyEQL (setup.py) platformdirs==4.2.2 # via # black # virtualenv -plotly==5.22.0 +plotly==5.23.0 # via pymatgen pluggy==1.5.0 # via # pytest # tox -pre-commit==3.7.1 +pre-commit==3.8.0 # via pyEQL (setup.py) py==1.11.0 # via tox @@ -221,9 +221,9 @@ pydantic==2.8.2 # pydantic-settings pydantic-core==2.20.1 # via pydantic -pydantic-settings==2.3.4 +pydantic-settings==2.4.0 # via maggma -pydash==8.0.1 +pydash==8.0.3 # via maggma pygments==2.18.0 # via @@ -239,7 +239,7 @@ pyparsing==3.1.2 # via # matplotlib # periodictable -pytest==8.2.2 +pytest==8.3.2 # via # pyEQL (setup.py) # pytest-cov @@ -258,12 +258,12 @@ python-dotenv==1.0.1 # via pydantic-settings pytz==2024.1 # via pandas -pyyaml==6.0.1 +pyyaml==6.0.2 # via # myst-parser # pre-commit # pybtex -pyzmq==26.0.3 +pyzmq==26.1.0 # via maggma referencing==0.35.1 # via @@ -275,7 +275,7 @@ requests==2.32.3 # sphinx rich==13.7.1 # via pyEQL (setup.py) -rpds-py==0.19.0 +rpds-py==0.20.0 # via # jsonschema # referencing @@ -285,7 +285,7 @@ ruamel-yaml==0.18.6 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -ruff==0.5.1 +ruff==0.5.7 # via pyEQL (setup.py) s3transfer==0.10.2 # via boto3 @@ -304,9 +304,9 @@ six==1.16.0 # tox snowballstemmer==2.2.0 # via sphinx -spglib==2.4.0 +spglib==2.5.0 # via pymatgen -sphinx==7.3.7 +sphinx==7.4.7 # via # myst-parser # pyEQL (setup.py) @@ -314,27 +314,27 @@ sphinx==7.3.7 # sphinxcontrib-jquery sphinx-rtd-theme==2.0.0 # via pyEQL (setup.py) -sphinxcontrib-applehelp==1.0.8 +sphinxcontrib-applehelp==2.0.0 # via sphinx -sphinxcontrib-devhelp==1.0.6 +sphinxcontrib-devhelp==2.0.0 # via sphinx -sphinxcontrib-htmlhelp==2.0.5 +sphinxcontrib-htmlhelp==2.1.0 # via sphinx sphinxcontrib-jquery==4.1 # via sphinx-rtd-theme sphinxcontrib-jsmath==1.0.1 # via sphinx -sphinxcontrib-qthelp==1.0.7 +sphinxcontrib-qthelp==2.0.0 # via sphinx -sphinxcontrib-serializinghtml==1.1.10 +sphinxcontrib-serializinghtml==2.0.0 # via sphinx sshtunnel==0.4.0 # via maggma -sympy==1.13.0 +sympy==1.13.1 # via pymatgen tabulate==0.9.0 # via pymatgen -tenacity==8.5.0 +tenacity==9.0.0 # via plotly tomli==2.0.1 # via @@ -346,7 +346,7 @@ tomli==2.0.1 # tox tox==3.28.0 # via pyEQL (setup.py) -tqdm==4.66.4 +tqdm==4.66.5 # via # maggma # pymatgen @@ -361,6 +361,7 @@ typing-extensions==4.12.2 # pydantic # pydantic-core # pydash + # spglib tzdata==2024.1 # via pandas uc-micro-py==1.0.3 diff --git a/src/pyEQL/functions.py b/src/pyEQL/functions.py index f806765b..b79ad40a 100644 --- a/src/pyEQL/functions.py +++ b/src/pyEQL/functions.py @@ -15,13 +15,17 @@ logger = logging.getLogger(__name__) -def gibbs_mix(solution1: Solution, solution2: Solution): +def gibbs_mix(solution1: Solution, solution2: Solution, activity_correction: bool = True): r""" Return the Gibbs energy change associated with mixing two solutions. Args: solution1: a solution to be mixed. solution2: a solution to be mixed. + activity_correction : bool, optional + If True, activities will be used to calculate the true energy of + mixing. If False, mole fraction will be used, resulting in a + calculation of the ideal energy of mixing (i.e., :math:`\Delta_{mix} S \times T` ) Returns: The change in Gibbs energy associated with complete mixing of the @@ -32,10 +36,17 @@ def gibbs_mix(solution1: Solution, solution2: Solution): .. math:: - \Delta_{mix} G = \sum_i {(n_c + n_d) R T \ln a_b} - \sum_i {n_c R T \ln a_c} - \sum_i {n_d R T \ln a_d} + \Delta_{mix} G_{true} = \sum_i {(n_c + n_d) R T \ln a_b} - \sum_i {n_c R T \ln a_c} - \sum_i {n_d R T \ln a_d} - Where :math:`n` is the number of moles of substance, :math:`T` is the temperature in kelvin, - and subscripts :math:`b`, :math:`c`, and :math:`d` refer to the concentrated, dilute, and blended + or + + .. math:: + + \Delta_{mix} G_{ideal} = \sum_i {(n_c + n_d) R T \ln x_b} - \sum_i {n_c R T \ln x_c} - \sum_i {n_d R T \ln x_d} + + + Where :math:`n` is the number of moles of substance, :math:`T` is the temperature in kelvin, :math:`a` is the activity of solute :math:`i`, + :math:`x` is the mole fraction of solute :math:`i`, and subscripts :math:`b`, :math:`c`, and :math:`d` refer to the concentrated, dilute, and blended Solutions, respectively. Note that dissociated ions must be counted as separate components, @@ -56,7 +67,10 @@ def gibbs_mix(solution1: Solution, solution2: Solution): for solution in term_list: for solute in solution.components: if solution.get_amount(solute, "fraction") != 0: - term_list[solution] += solution.get_amount(solute, "mol") * np.log(solution.get_activity(solute)) + if activity_correction is True: + term_list[solution] += solution.get_amount(solute, "mol") * np.log(solution.get_activity(solute)) + else: + term_list[solution] += solution.get_amount(solute, "mol") * np.log(solution.get_amount(solute, "fraction")) return (ureg.R * blend.temperature.to("K") * (term_list[blend] - term_list[concentrate] - term_list[dilute])).to( "J" @@ -72,16 +86,16 @@ def entropy_mix(solution1: Solution, solution2: Solution): Returns: The ideal mixing entropy associated with complete mixing of the - Solutions, in Joules. + Solutions, in Joules per Kelvin. Notes: The ideal entropy of mixing is calculated as follows .. math:: - \Delta_{mix} S = \sum_i {(n_c + n_d) R T \ln x_b} - \sum_i {n_c R T \ln x_c} - \sum_i {n_d R T \ln x_d} + \Delta_{mix} S = \sum_i {(n_c + n_d) R \ln x_b} - \sum_i {n_c R \ln x_c} - \sum_i {n_d R \ln x_d} - Where :math:`n` is the number of moles of substance, :math:`T` is the temperature in kelvin, + Where :math:`n` is the number of moles of substance, :math:`T` is the temperature in kelvin, :math:`x` is the mole fraction of solute :math:`i`, and subscripts :math:`b`, :math:`c`, and :math:`d` refer to the concentrated, dilute, and blended Solutions, respectively. @@ -107,8 +121,8 @@ def entropy_mix(solution1: Solution, solution2: Solution): solution.get_amount(solute, "fraction") ) - return (ureg.R * blend.temperature.to("K") * (term_list[blend] - term_list[concentrate] - term_list[dilute])).to( - "J" + return (ureg.R * (term_list[blend] - term_list[concentrate] - term_list[dilute])).to( + "J/K" ) @@ -135,9 +149,9 @@ def donnan_eql(solution: Solution, fixed_charge: str): .. math:: - \big(\frac{a_{-}}{\bar a_{-}} \big)^(\frac{1}{z_{-}) - \big(\frac{\bar a_{+}}{a_{+}}\big)^(\frac{1}{z_{+}) - \exp(\frac{\Delta \pi \bar V}{RT z_{+} \nu_{+}}) + \big(\frac{a_{-}}{\bar a_{-}} \big)^{(\frac{1}{z_{-}})} + \big(\frac{\bar a_{+}}{a_{+}}\big)^{(\frac{1}{z_{+}})} + =\exp \big(\frac{\Delta \pi \bar V}{RT z_{+} \nu_{+}}\big) Where subscripts :math:`+` and :math:`-` indicate the cation and anion, respectively, the overbar indicates the membrane phase, diff --git a/tests/test_functions.py b/tests/test_functions.py index dae0c814..a892a8b4 100644 --- a/tests/test_functions.py +++ b/tests/test_functions.py @@ -57,7 +57,6 @@ def test_mixing_functions(s1, s2, s1_p, s2_p, s1_i, s2_i): # H20: 55.5 * 2 mol + 55.5 * 10 mol, x1 = 0.9999 x2 = 0.9645, mixture = 0.9703 = approximately -9043 J s_theoretical = ( 8.314 - * 298.15 * ( (dil + conc).get_amount("H2O", "mol").magnitude * np.log((dil + conc).get_amount("H2O", "fraction").magnitude) @@ -72,7 +71,24 @@ def test_mixing_functions(s1, s2, s1_p, s2_p, s1_i, s2_i): ) ) assert np.isclose(entropy_mix(dil, conc).magnitude, s_theoretical, rtol=0.005) - g_theoretical = ( + g_ideal_theoretical = ( + 8.314 + * 298.15 + * ( + (dil + conc).get_amount("H2O", "mol").magnitude + * np.log((dil + conc).get_amount("H2O", "fraction").magnitude) + + (dil + conc).get_amount("Na+", "mol").magnitude + * np.log((dil + conc).get_amount("Na+", "fraction").magnitude) + + (dil + conc).get_amount("Cl-", "mol").magnitude + * np.log((dil + conc).get_amount("Cl-", "fraction").magnitude) + - dil.get_amount("H2O", "mol").magnitude * np.log(dil.get_amount("H2O", "fraction").magnitude) + - conc.get_amount("H2O", "mol").magnitude * np.log(conc.get_amount("H2O", "fraction").magnitude) + - conc.get_amount("Na+", "mol").magnitude * np.log(conc.get_amount("Na+", "fraction").magnitude) + - conc.get_amount("Cl-", "mol").magnitude * np.log(conc.get_amount("Cl-", "fraction").magnitude) + ) + ) + assert np.isclose(gibbs_mix(dil, conc, False).magnitude, g_ideal_theoretical, rtol=0.005) + g_true_theoretical = ( 8.314 * 298.15 * ( @@ -85,4 +101,4 @@ def test_mixing_functions(s1, s2, s1_p, s2_p, s1_i, s2_i): - conc.get_amount("Cl-", "mol").magnitude * np.log(conc.get_activity("Cl-").magnitude) ) ) - assert np.isclose(gibbs_mix(dil, conc).magnitude, g_theoretical, rtol=0.005) + assert np.isclose(gibbs_mix(dil, conc).magnitude, g_true_theoretical, rtol=0.005)