Merge branch 'main' into dev

KingsburyLab · Aug 25, 2024 · d7ec1a0 · d7ec1a0
2 parents f617417 + 0d4b2d9
commit d7ec1a0
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Showing 29 changed files with 753 additions and 711 deletions.
diff --git a/.github/workflows/post-process.yml b/.github/workflows/post-process.yml
@@ -33,26 +33,32 @@ jobs:
     strategy:
       max-parallel: 6
       matrix:
-        python-version: ["3.9", "3.10", "3.11", "3.12"]
+        version:
+          - { python: "3.9", resolution: highest, extras: testing }
+          - { python: "3.10", resolution: lowest-direct, extras: testing }
+          - { python: "3.11", resolution: highest, extras: testing }
+          - { python: "3.12", resolution: lowest-direct, extras: testing }
         os:
           - ubuntu-latest
           - macos-latest
           - windows-latest
           - macos-14
         exclude:
-          - os: macos-14
-            python-version: "3.9"
+          - {version: {
+               python: "3.9" },
+            os: macos-14 }
     runs-on: ${{ matrix.os }}
     steps:
       - uses: actions/checkout@v4
       - name: Setup Python
         uses: actions/setup-python@v5
         with:
-          python-version: ${{ matrix.python-version }}${{ matrix.dev }}
+          python-version: ${{ matrix.version.python }}
       - name: Install test requirements
         run: |
           python -m pip install --upgrade pip
-          pip install -e ".[testing]"
+          pip install uv
+          uv pip install '.[${{ matrix.version.extras }}]' --system --resolution=${{ matrix.version.resolution }}
       - name: Run tests
         run: |
           pytest -n auto --cov=src/pyEQL --cov-report=xml

diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
@@ -57,4 +57,4 @@ jobs:
           tox -e clean,build
 
       - name: Upload to PyPi
-        uses: pypa/gh-action-pypi-publish@v1.8.14
+        uses: pypa/gh-action-pypi-publish@v1.9.0
diff --git a/pyproject.toml b/pyproject.toml
@@ -21,13 +21,13 @@ license = {file = "LICENSE"}
 requires-python = ">=3.9"
 dependencies = [
         "pint>=0.19",
-        "numpy<2",
-        "scipy",
+        "numpy>1.26,<2",
+        "scipy>=1.12",
         "pymatgen==2024.5.1",
-        "iapws",
+        "iapws>=1.5.3",
         "monty>=2024.7.29",
         "maggma>=0.67.0",
-        "phreeqpython",
+        "phreeqpython>=1.5.2",
     ]
 
 [project.urls]
@@ -38,14 +38,14 @@ Package = "https://pypi.org/project/pyEQL"
 
 [project.optional-dependencies]
 testing = [
-    "setuptools",
-    "pre-commit",
-    "pytest",
-    "pytest-cov",
-    "pytest-xdist",
+    "setuptools>=68",
+    "pre-commit>=2",
+    "pytest>=7",
+    "pytest-cov>=2.11",
+    "pytest-xdist>2",
     "black",
-    "mypy",
-    "ruff",
+    "mypy>1",
+    "ruff>0.0.100",
     "tox<4",
     ]
 docs = [

diff --git a/requirements/macos-latest_py3.10.txt b/requirements/macos-latest_py3.10.txt
@@ -10,30 +10,30 @@ 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
 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)
@@ -154,17 +154,17 @@ 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
     #   jsonschema
     #   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