From 3b1142bd5b2429736fe5ade8f19283899e6525c9 Mon Sep 17 00:00:00 2001 From: Arpit Bhardwaj Date: Mon, 5 Aug 2024 16:50:44 -0400 Subject: [PATCH 01/36] add lowest-direct dependency resolution --- .github/workflows/post-process.yml | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index 662fc22..48c7ef5 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -33,7 +33,11 @@ jobs: strategy: max-parallel: 6 matrix: - python-version: ["3.9", "3.10", "3.11", "3.12"] + version: + - { python: "3.9", resolution: highest, extras: strict } + - { python: "3.10", resolution: lowest-direct, extras: strict } + - { python: "3.11", resolution: highest, extras: non-strict } + - { python: "3.12", resolution: lowest-direct, extras: non-strict } os: - ubuntu-latest - macos-latest @@ -48,7 +52,7 @@ jobs: - name: Setup Python uses: actions/setup-python@v5 with: - python-version: ${{ matrix.python-version }}${{ matrix.dev }} + python-version: ${{ matrix.version.python }}${{ matrix.dev }} - name: Install test requirements run: | python -m pip install --upgrade pip From dab5187d24a91321472eed30c2afa1a760a03522 Mon Sep 17 00:00:00 2001 From: Arpit Bhardwaj Date: Wed, 7 Aug 2024 12:51:22 -0400 Subject: [PATCH 02/36] Added uv instead of pip for resolution --- .github/workflows/post-process.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index 48c7ef5..d62a13f 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -56,7 +56,8 @@ jobs: - 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 From 94bd146b87dc9291f78ffddb40cfa4145a08c59e Mon Sep 17 00:00:00 2001 From: Arpit Bhardwaj Date: Wed, 7 Aug 2024 12:52:47 -0400 Subject: [PATCH 03/36] Commented line for possible replacement of resulution line --- .github/workflows/post-process.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index d62a13f..896bb53 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -58,6 +58,7 @@ jobs: python -m pip install --upgrade pip pip install uv uv pip install '.[${{ matrix.version.extras }}]' --system --resolution=${{ matrix.version.resolution }} + #uv pip install '.[tests,${{ matrix.version.extras }}]' --system --resolution=${{ matrix.version.resolution }} - name: Run tests run: | pytest -n auto --cov=src/pyEQL --cov-report=xml From f96063d8f0640ca12e8022af297460697730667d Mon Sep 17 00:00:00 2001 From: Arpit Bhardwaj Date: Wed, 7 Aug 2024 18:07:41 -0400 Subject: [PATCH 04/36] updated extras in python version and removed dev --- .github/workflows/post-process.yml | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index 896bb53..0d5dd67 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -34,10 +34,10 @@ jobs: max-parallel: 6 matrix: version: - - { python: "3.9", resolution: highest, extras: strict } - - { python: "3.10", resolution: lowest-direct, extras: strict } - - { python: "3.11", resolution: highest, extras: non-strict } - - { python: "3.12", resolution: lowest-direct, extras: non-strict } + - { 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 @@ -52,13 +52,12 @@ jobs: - name: Setup Python uses: actions/setup-python@v5 with: - python-version: ${{ matrix.version.python }}${{ matrix.dev }} + python-version: ${{ matrix.version.python }} - name: Install test requirements run: | python -m pip install --upgrade pip pip install uv uv pip install '.[${{ matrix.version.extras }}]' --system --resolution=${{ matrix.version.resolution }} - #uv pip install '.[tests,${{ matrix.version.extras }}]' --system --resolution=${{ matrix.version.resolution }} - name: Run tests run: | pytest -n auto --cov=src/pyEQL --cov-report=xml From 1c57f26838481214fafae0e1312fd5921aefba03 Mon Sep 17 00:00:00 2001 From: Arpit Bhardwaj Date: Wed, 7 Aug 2024 18:16:45 -0400 Subject: [PATCH 05/36] added matrix.dev to check if test pass --- .github/workflows/post-process.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index 0d5dd67..3a4ce37 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -52,7 +52,7 @@ jobs: - name: Setup Python uses: actions/setup-python@v5 with: - python-version: ${{ matrix.version.python }} + python-version: ${{ matrix.version.python }}${{ matrix.dev }} - name: Install test requirements run: | python -m pip install --upgrade pip From 8c171cc23b0999da9161461c195c4097c014ff5f Mon Sep 17 00:00:00 2001 From: Arpit Bhardwaj Date: Thu, 8 Aug 2024 15:59:13 -0400 Subject: [PATCH 06/36] updated python-version line 48 and removed dev --- .github/workflows/post-process.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index 3a4ce37..374ab53 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -45,14 +45,14 @@ jobs: - macos-14 exclude: - os: macos-14 - python-version: "3.9" + python-version: ${{ matrix.version.python }} runs-on: ${{ matrix.os }} steps: - uses: actions/checkout@v4 - name: Setup Python uses: actions/setup-python@v5 with: - python-version: ${{ matrix.version.python }}${{ matrix.dev }} + python-version: ${{ matrix.version.python }} - name: Install test requirements run: | python -m pip install --upgrade pip From dd8253f0c2e6f8e575aa3973e8bd5f8c333379b1 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Thu, 8 Aug 2024 17:04:06 -0400 Subject: [PATCH 07/36] Update post-process.yml --- .github/workflows/post-process.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index 374ab53..e8833cc 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -45,7 +45,7 @@ jobs: - macos-14 exclude: - os: macos-14 - python-version: ${{ matrix.version.python }} + version.python: "3.9" runs-on: ${{ matrix.os }} steps: - uses: actions/checkout@v4 From c7ac84128367d3bb3abf872e3613856c9a78177d Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Thu, 8 Aug 2024 17:05:26 -0400 Subject: [PATCH 08/36] Update post-process.yml --- .github/workflows/post-process.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index e8833cc..01ed7e4 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -45,7 +45,7 @@ jobs: - macos-14 exclude: - os: macos-14 - version.python: "3.9" + version.python: "3.10" runs-on: ${{ matrix.os }} steps: - uses: actions/checkout@v4 From 66a7979340f0466d3fa2538413a6cc8432bd0a5c Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Thu, 8 Aug 2024 17:05:49 -0400 Subject: [PATCH 09/36] Update post-process.yml --- .github/workflows/post-process.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index 01ed7e4..e8833cc 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -45,7 +45,7 @@ jobs: - macos-14 exclude: - os: macos-14 - version.python: "3.10" + version.python: "3.9" runs-on: ${{ matrix.os }} steps: - uses: actions/checkout@v4 From 064115763720a23e7dfa6c67a0ba3a201bd1d251 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Thu, 8 Aug 2024 17:12:19 -0400 Subject: [PATCH 10/36] Update post-process.yml --- .github/workflows/post-process.yml | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml index e8833cc..60889a3 100644 --- a/.github/workflows/post-process.yml +++ b/.github/workflows/post-process.yml @@ -44,8 +44,9 @@ jobs: - windows-latest - macos-14 exclude: - - os: macos-14 - version.python: "3.9" + - {version: { + python: "3.9" }, + os: macos-14 } runs-on: ${{ matrix.os }} steps: - uses: actions/checkout@v4 From 3bbea3ecb809e94e9ec344a668bfa984e12cf09a Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Thu, 8 Aug 2024 17:22:26 -0400 Subject: [PATCH 11/36] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index f70acfc..f1ea60f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,7 +24,7 @@ dependencies = [ "numpy<2", "scipy", "pymatgen==2024.5.1", - "iapws", + "iapws>=1.0.1", "monty>=2024.7.12", "maggma>=0.67.0", "phreeqpython", From 3908460e645d5472e1f60c045e3ba402504222e0 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Thu, 8 Aug 2024 17:26:38 -0400 Subject: [PATCH 12/36] pin pytest>=7 --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index f1ea60f..95ba5a6 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -40,7 +40,7 @@ Package = "https://pypi.org/project/pyEQL" testing = [ "setuptools", "pre-commit", - "pytest", + "pytest>=7", "pytest-cov", "pytest-xdist", "black", From a8542b84b037b0a0cf1f71dd11669ff4c30a41cc Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:17:35 +0000 Subject: [PATCH 13/36] update dependencies for . (macos-latest/py3.10) --- requirements/macos-latest_py3.10.txt | 42 ++++++------ requirements/macos-latest_py3.10_extras.txt | 72 ++++++++++----------- 2 files changed, 57 insertions(+), 57 deletions(-) diff --git a/requirements/macos-latest_py3.10.txt b/requirements/macos-latest_py3.10.txt index 2161cbb..c3dd43c 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 771addd..030c8c9 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 From 97c40a80b840fc51f1eef870e5ad3c09143a77ee Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:17:34 +0000 Subject: [PATCH 14/36] update dependencies for . (macos-latest/py3.11) --- requirements/macos-latest_py3.11.txt | 42 ++++++------- requirements/macos-latest_py3.11_extras.txt | 70 ++++++++++----------- 2 files changed, 56 insertions(+), 56 deletions(-) diff --git a/requirements/macos-latest_py3.11.txt b/requirements/macos-latest_py3.11.txt index 72022d9..9ca78d9 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 822c350..745e283 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 From 922e37ae016e53b65f62613cb5b1f13b382dc8d7 Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:17:29 +0000 Subject: [PATCH 15/36] update dependencies for . (macos-latest/py3.12) --- requirements/macos-latest_py3.12.txt | 42 ++++++------- requirements/macos-latest_py3.12_extras.txt | 70 ++++++++++----------- 2 files changed, 56 insertions(+), 56 deletions(-) diff --git a/requirements/macos-latest_py3.12.txt b/requirements/macos-latest_py3.12.txt index 821797d..781c52d 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 102c681..f100f63 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 From e9c39ee6b3f4a85bd01afd393498f13e2342590e Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:17:36 +0000 Subject: [PATCH 16/36] update dependencies for . (macos-latest/py3.9) --- requirements/macos-latest_py3.9.txt | 43 ++++++------- requirements/macos-latest_py3.9_extras.txt | 73 +++++++++++----------- 2 files changed, 59 insertions(+), 57 deletions(-) diff --git a/requirements/macos-latest_py3.9.txt b/requirements/macos-latest_py3.9.txt index a9ebded..7f9c5f9 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 f1e189a..968615a 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 From a9f3ff27bb51ee6f689e72eeee9739c428f9ec6f Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:17:53 +0000 Subject: [PATCH 17/36] update dependencies for . (ubuntu-latest/py3.10) --- requirements/ubuntu-latest_py3.10.txt | 42 ++++++------ requirements/ubuntu-latest_py3.10_extras.txt | 72 ++++++++++---------- 2 files changed, 57 insertions(+), 57 deletions(-) diff --git a/requirements/ubuntu-latest_py3.10.txt b/requirements/ubuntu-latest_py3.10.txt index f83a331..7da22d5 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 849bec1..a65f867 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 From 03bd44270a641e412c35f868a1334955bb1f065c Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:17:54 +0000 Subject: [PATCH 18/36] update dependencies for . (ubuntu-latest/py3.11) --- requirements/ubuntu-latest_py3.11.txt | 42 ++++++------ requirements/ubuntu-latest_py3.11_extras.txt | 70 ++++++++++---------- 2 files changed, 56 insertions(+), 56 deletions(-) diff --git a/requirements/ubuntu-latest_py3.11.txt b/requirements/ubuntu-latest_py3.11.txt index c5161bf..f72b63a 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 2d8e51a..a8947d2 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 From 958569d5a141d68f69bbf7896b1b286ff94ad7fb Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:18:05 +0000 Subject: [PATCH 19/36] update dependencies for . (ubuntu-latest/py3.12) --- requirements/ubuntu-latest_py3.12.txt | 42 ++++++------ requirements/ubuntu-latest_py3.12_extras.txt | 70 ++++++++++---------- 2 files changed, 56 insertions(+), 56 deletions(-) diff --git a/requirements/ubuntu-latest_py3.12.txt b/requirements/ubuntu-latest_py3.12.txt index 2a49f85..2fbd92e 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 d31f81e..946a399 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 From 47f857d2ed88e8dec96df8d1fbd5cd268261da77 Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:17:47 +0000 Subject: [PATCH 20/36] update dependencies for . (ubuntu-latest/py3.9) --- requirements/ubuntu-latest_py3.9.txt | 43 ++++++------ requirements/ubuntu-latest_py3.9_extras.txt | 73 +++++++++++---------- 2 files changed, 59 insertions(+), 57 deletions(-) diff --git a/requirements/ubuntu-latest_py3.9.txt b/requirements/ubuntu-latest_py3.9.txt index dc8e5b3..d74bb5e 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 947abb4..ee687ad 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 From ba4bc358ce660115b7645d0facdc96804f6daf64 Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:18:37 +0000 Subject: [PATCH 21/36] update dependencies for . (windows-latest/py3.10) --- requirements/windows-latest_py3.10.txt | 42 +++++------ requirements/windows-latest_py3.10_extras.txt | 72 +++++++++---------- 2 files changed, 57 insertions(+), 57 deletions(-) diff --git a/requirements/windows-latest_py3.10.txt b/requirements/windows-latest_py3.10.txt index b7d1ad2..7cdcb1f 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 d897411..09a0ae2 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 From 5a024ede3da33c1e787a75a45121aea2ae589c91 Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:18:43 +0000 Subject: [PATCH 22/36] update dependencies for . (windows-latest/py3.11) --- requirements/windows-latest_py3.11.txt | 42 +++++------ requirements/windows-latest_py3.11_extras.txt | 70 +++++++++---------- 2 files changed, 56 insertions(+), 56 deletions(-) diff --git a/requirements/windows-latest_py3.11.txt b/requirements/windows-latest_py3.11.txt index a2da89a..57bc944 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 c5a453f..e6911b1 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 From 69c0a8a1503fc660676a73f1eb5c180d0ac2bef3 Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:18:27 +0000 Subject: [PATCH 23/36] update dependencies for . (windows-latest/py3.12) --- requirements/windows-latest_py3.12.txt | 42 +++++------ requirements/windows-latest_py3.12_extras.txt | 70 +++++++++---------- 2 files changed, 56 insertions(+), 56 deletions(-) diff --git a/requirements/windows-latest_py3.12.txt b/requirements/windows-latest_py3.12.txt index c955b69..bceb7c1 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 928e0a2..84d0d57 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 From 101f9e2bd4d09f87780f66ffed8fe1c55a39f36b Mon Sep 17 00:00:00 2001 From: github-actions Date: Sat, 10 Aug 2024 08:19:05 +0000 Subject: [PATCH 24/36] update dependencies for . (windows-latest/py3.9) --- requirements/windows-latest_py3.9.txt | 43 ++++++------ requirements/windows-latest_py3.9_extras.txt | 73 ++++++++++---------- 2 files changed, 59 insertions(+), 57 deletions(-) diff --git a/requirements/windows-latest_py3.9.txt b/requirements/windows-latest_py3.9.txt index 25aca11..123e6ee 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 1ea38ae..bfaa13b 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 From e4e18806729c540c85ba3d99aad03ba6c78da500 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Sat, 10 Aug 2024 16:19:22 -0400 Subject: [PATCH 25/36] set minimum dependency versions --- pyproject.toml | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index f70acfc..b15030c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,7 +22,7 @@ requires-python = ">=3.9" dependencies = [ "pint>=0.19", "numpy<2", - "scipy", + "scipy>1.10", "pymatgen==2024.5.1", "iapws", "monty>=2024.7.12", @@ -38,14 +38,14 @@ Package = "https://pypi.org/project/pyEQL" [project.optional-dependencies] testing = [ - "setuptools", - "pre-commit", - "pytest", + "setuptools>=46", + "pre-commit>=2", + "pytest>=7", "pytest-cov", "pytest-xdist", "black", - "mypy", - "ruff", + "mypy>1", + "ruff>0.0.100", "tox<4", ] docs = [ From ccc2f029420c28c921589650e1bc0c6310f334d2 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Sat, 10 Aug 2024 16:33:18 -0400 Subject: [PATCH 26/36] set minimum dependency versions --- pyproject.toml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index b15030c..cd220f3 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,10 +24,10 @@ dependencies = [ "numpy<2", "scipy>1.10", "pymatgen==2024.5.1", - "iapws", + "iapws>=1.5.3", "monty>=2024.7.12", "maggma>=0.67.0", - "phreeqpython", + "phreeqpython>=1.4", ] [project.urls] @@ -38,11 +38,11 @@ Package = "https://pypi.org/project/pyEQL" [project.optional-dependencies] testing = [ - "setuptools>=46", + "setuptools>=60", "pre-commit>=2", "pytest>=7", "pytest-cov", - "pytest-xdist", + "pytest-xdist>2", "black", "mypy>1", "ruff>0.0.100", From b782ef63354a377e3191bbc2540016908dcf3e58 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Sat, 10 Aug 2024 21:40:52 -0400 Subject: [PATCH 27/36] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index cd220f3..bed1717 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -41,7 +41,7 @@ testing = [ "setuptools>=60", "pre-commit>=2", "pytest>=7", - "pytest-cov", + "pytest-cov>=2.11", "pytest-xdist>2", "black", "mypy>1", From e6fc1f67d1b89ed8d294ca3d62a10543157d1ca4 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Sun, 11 Aug 2024 16:25:15 -0400 Subject: [PATCH 28/36] set minimum dependency versions --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index cd220f3..5010947 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -27,7 +27,7 @@ dependencies = [ "iapws>=1.5.3", "monty>=2024.7.12", "maggma>=0.67.0", - "phreeqpython>=1.4", + "phreeqpython>=1.5", ] [project.urls] From 063f2b8c279c8faac191eb0b332aa50a57703f37 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Sun, 11 Aug 2024 17:15:56 -0400 Subject: [PATCH 29/36] set minimum dependency versions --- pyproject.toml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 5010947..8c0fea1 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,13 +21,13 @@ license = {file = "LICENSE"} requires-python = ">=3.9" dependencies = [ "pint>=0.19", - "numpy<2", + "numpy>1.26,<2", "scipy>1.10", "pymatgen==2024.5.1", "iapws>=1.5.3", "monty>=2024.7.12", "maggma>=0.67.0", - "phreeqpython>=1.5", + "phreeqpython>=1.5.2", ] [project.urls] @@ -38,7 +38,7 @@ Package = "https://pypi.org/project/pyEQL" [project.optional-dependencies] testing = [ - "setuptools>=60", + "setuptools>=68", "pre-commit>=2", "pytest>=7", "pytest-cov", From 79bc073a1da7f2c07e8ece96a32f0a7872d0f850 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 12 Aug 2024 08:16:46 +0000 Subject: [PATCH 30/36] Bump pypa/gh-action-pypi-publish in the actions group Bumps the actions group with 1 update: [pypa/gh-action-pypi-publish](https://github.com/pypa/gh-action-pypi-publish). Updates `pypa/gh-action-pypi-publish` from 1.8.14 to 1.9.0 - [Release notes](https://github.com/pypa/gh-action-pypi-publish/releases) - [Commits](https://github.com/pypa/gh-action-pypi-publish/compare/v1.8.14...v1.9.0) --- updated-dependencies: - dependency-name: pypa/gh-action-pypi-publish dependency-type: direct:production update-type: version-update:semver-minor dependency-group: actions ... Signed-off-by: dependabot[bot] --- .github/workflows/release.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml index 50987c5..6d4b8c0 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 From 9361adb6c4eff4ff8b4c506d82e54d67cc0dac11 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Mon, 12 Aug 2024 11:26:57 -0400 Subject: [PATCH 31/36] bump minimum scipy --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 8c0fea1..e03c55a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,7 +22,7 @@ requires-python = ">=3.9" dependencies = [ "pint>=0.19", "numpy>1.26,<2", - "scipy>1.10", + "scipy>=1.12", "pymatgen==2024.5.1", "iapws>=1.5.3", "monty>=2024.7.12", From e7db8a657c00f1e2c8e66a183e4d5babb86c6ca6 Mon Sep 17 00:00:00 2001 From: Jaebeom Park Date: Mon, 12 Aug 2024 15:33:36 -0400 Subject: [PATCH 32/36] Revise 'Mixing Functions' documentation --- src/pyEQL/functions.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/pyEQL/functions.py b/src/pyEQL/functions.py index f806765..c61cb81 100644 --- a/src/pyEQL/functions.py +++ b/src/pyEQL/functions.py @@ -34,7 +34,7 @@ def gibbs_mix(solution1: Solution, solution2: Solution): \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} - 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:`a` is the activity of substance, and subscripts :math:`b`, :math:`c`, and :math:`d` refer to the concentrated, dilute, and blended Solutions, respectively. @@ -72,16 +72,16 @@ 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 molar ratio of substances, and subscripts :math:`b`, :math:`c`, and :math:`d` refer to the concentrated, dilute, and blended Solutions, respectively. @@ -135,9 +135,9 @@ 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, From 03158e8600fbb9d325e45738eca4aaf27ddbf43f Mon Sep 17 00:00:00 2001 From: Jaebeom Park Date: Tue, 13 Aug 2024 15:59:11 -0400 Subject: [PATCH 33/36] Update comments for PR --- src/pyEQL/functions.py | 39 ++++++++++++++++++++++++++++----------- 1 file changed, 28 insertions(+), 11 deletions(-) diff --git a/src/pyEQL/functions.py b/src/pyEQL/functions.py index c61cb81..e58479c 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, :math:`a` is the activity of substance, - 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, @@ -53,10 +64,16 @@ def gibbs_mix(solution1: Solution, solution2: Solution): term_list = {concentrate: 0, dilute: 0, blend: 0} # calculate the entropy change and number of moles solute for each 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: + 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)) + else: + 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_amount(item, "fraction")) return (ureg.R * blend.temperature.to("K") * (term_list[blend] - term_list[concentrate] - term_list[dilute])).to( "J" @@ -81,7 +98,7 @@ def entropy_mix(solution1: Solution, solution2: Solution): \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, :math:`x` is the molar ratio of substances, + 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 +124,8 @@ 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" ) From 433de2a42c834a80f66eab816624e646a8214ccf Mon Sep 17 00:00:00 2001 From: Jaebeom Park Date: Tue, 13 Aug 2024 16:32:49 -0400 Subject: [PATCH 34/36] edit test --- src/pyEQL/functions.py | 2 +- tests/test_functions.py | 24 ++++++++++++++++++++---- 2 files changed, 21 insertions(+), 5 deletions(-) diff --git a/src/pyEQL/functions.py b/src/pyEQL/functions.py index e58479c..bd9720b 100644 --- a/src/pyEQL/functions.py +++ b/src/pyEQL/functions.py @@ -73,7 +73,7 @@ def gibbs_mix(solution1: Solution, solution2: Solution, activity_correction: boo 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_amount(item, "fraction")) + 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" diff --git a/tests/test_functions.py b/tests/test_functions.py index dae0c81..39675ec 100644 --- a/tests/test_functions.py +++ b/tests/test_functions.py @@ -18,7 +18,7 @@ def s1(): @pytest.fixture() def s2(): - return Solution({"Na+": "1 mol/L", "Cl-": "1 mol/L"}, volume="10 L") + return Solution({"Na+": "1 mol/L", "Cl": "1 mol/L"}, volume="10 L") @pytest.fixture() @@ -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) From 08ae922b6ffaa2ba361e9fc7c4b267772cd64229 Mon Sep 17 00:00:00 2001 From: Jaebeom Park Date: Tue, 13 Aug 2024 16:33:54 -0400 Subject: [PATCH 35/36] edit typo --- tests/test_functions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_functions.py b/tests/test_functions.py index 39675ec..a892a8b 100644 --- a/tests/test_functions.py +++ b/tests/test_functions.py @@ -18,7 +18,7 @@ def s1(): @pytest.fixture() def s2(): - return Solution({"Na+": "1 mol/L", "Cl": "1 mol/L"}, volume="10 L") + return Solution({"Na+": "1 mol/L", "Cl-": "1 mol/L"}, volume="10 L") @pytest.fixture() From ab46f3b98457c9515f164b4c140ea13399db133a Mon Sep 17 00:00:00 2001 From: Jaebeom Park Date: Wed, 14 Aug 2024 09:06:25 -0400 Subject: [PATCH 36/36] reduce redundancy --- src/pyEQL/functions.py | 13 +++++-------- 1 file changed, 5 insertions(+), 8 deletions(-) diff --git a/src/pyEQL/functions.py b/src/pyEQL/functions.py index bd9720b..b79ad40 100644 --- a/src/pyEQL/functions.py +++ b/src/pyEQL/functions.py @@ -64,15 +64,12 @@ def gibbs_mix(solution1: Solution, solution2: Solution, activity_correction: boo term_list = {concentrate: 0, dilute: 0, blend: 0} # calculate the entropy change and number of moles solute for each solution - if activity_correction is True: - for solution in term_list: - for solute in solution.components: - if solution.get_amount(solute, "fraction") != 0: + for solution in term_list: + for solute in solution.components: + if solution.get_amount(solute, "fraction") != 0: + if activity_correction is True: term_list[solution] += solution.get_amount(solute, "mol") * np.log(solution.get_activity(solute)) - else: - for solution in term_list: - for solute in solution.components: - if solution.get_amount(solute, "fraction") != 0: + 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(