MAINT: Migrate to pyproject.toml, use uv in CI builds, update deployment

.github/workflows/deploy.yaml

@@ -13,26 +13,21 @@ jobs:
   build:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
         with:
           fetch-depth: 0  # fetch the entire repo history, required to guarantee setuptools_scm will pick up tags
-
-      - uses: actions/setup-python@v2
-        name: Install Python
+      - uses: actions/setup-python@v5
         with:
-          python-version: '3.9'
-
+          python-version: '3.13'
       - run: pip install build twine
-
       - name: Build sdist and wheel
         run: python -m build
-
-      - uses: actions/upload-artifact@v2
+      - uses: actions/upload-artifact@v4
         with:
           path: |
             dist/*.tar.gz
             dist/*.whl
-
+      # Check that the distributions would be valid on PyPI
       - run: twine check --strict dist/*
 
   upload_pypi:
@@ -41,12 +36,13 @@ jobs:
     # upload to PyPI when a GitHub Release is created
     if: github.event_name == 'release' && github.event.action == 'published'
     steps:
-      - uses: actions/download-artifact@v2
+      - uses: actions/download-artifact@v4
         with:
           name: artifact
           path: dist
+          merge-multiple: true  # download and extract all artifacts in the same directory
 
-      - uses: pypa/gh-action-pypi-publish@v1.4.2
+      - uses: pypa/gh-action-pypi-publish@v1.8.11
         with:
           user: __token__
           password: ${{ secrets.PYPI_SCHEIL_TOKEN }}

.github/workflows/pytest.yaml

@@ -1,8 +1,5 @@
 name: Scheil tests
-
-on:
-  push:
-  pull_request:
+on: [push, pull_request]
 
 jobs:
   Tests:
@@ -11,21 +8,18 @@ jobs:
       fail-fast: false
       max-parallel: 100
       matrix:
-        python-version: ["3.9", "3.10", "3.11", "3.12"]
+        python-version: ["3.11", "3.12", "3.13"]
         pycalphad_develop_version: [true, false]
-
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v5
       with:
-        fetch-depth: 0  # fetch the entire repo history, required to guarantee setuptools_scm will pick up tags
-    - name: Set up Python
-      uses: actions/setup-python@v2
+        fetch-depth: 0  # fetch the entire repo history, required to guarantee versioneer will pick up the tags
+    - uses: astral-sh/setup-uv@v6
       with:
         python-version: ${{ matrix.python-version }}
-    - run: python -m pip install -U pip setuptools
-    - name: Install pycalphad development version
-      if: matrix.pycalphad_develop_version
-      run: python -m pip install git+https://github.com/pycalphad/pycalphad.git@develop
-    - run: python -m pip install --editable .[dev]
-    - run: python -m pip list
-    - run: python -m pytest -v
+        enable-cache: true
+    - if: ${{ ! matrix.pycalphad_develop_version }}
+      run: uv sync --dev
+    - if: ${{ matrix.pycalphad_develop_version }}
+      run: uv sync --dev -P "pycalphad @ git+https://github.com/pycalphad/pycalphad.git@develop"
+    - run: uv run pytest -v

pyproject.toml

@@ -6,6 +6,52 @@ requires = [
 ]
 build-backend = "setuptools.build_meta"
 
+[project]
+name = "scheil"
+authors = [
+    {name = "Brandon Bocklund", email = "brandonbocklund@gmail.com"},
+]
+description = "Scheil-Gulliver simulations using pycalphad."
+readme = {file = "README.rst", content-type = "text/x-rst"}
+license = {text = "MIT"}
+classifiers = [
+    "Development Status :: 4 - Beta",
+    "Intended Audience :: Science/Research",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "License :: OSI Approved :: MIT License",
+    "Programming Language :: Python :: 3",
+]
+requires-python = ">=3.11"
+dependencies = [
+    "numpy",
+    "pycalphad>=0.11.0",
+    "setuptools_scm[toml]>=6.0",
+    "scipy",
+]
+dynamic = ["version"]
+
+[project.urls]
+Homepage = "https://scheil.readthedocs.io"
+
+[project.optional-dependencies]
+dev = [
+    "furo",
+    "ipython",
+    "pytest",
+    "sphinx",
+    "twine",
+]
+
+[dependency-groups]
+dev = [
+    "furo",
+    "ipython",
+    "pytest",
+    "sphinx",
+    "twine",
+]
+
 [tool.pytest.ini_options]
 norecursedirs = ["scheil/_dev"]
 addopts = "--doctest-modules"
@@ -14,4 +60,4 @@ testpaths = [
     "tests",
 ]
 
-[tool.setuptools_scm]
+[tool.setuptools_scm]