Run pytest using uv run

.github/workflows/ci.yml

@@ -0,0 +1,34 @@
+name: CI
+
+on:
+  pull_request:
+  push:
+    branches:
+      - master
+      - python3
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v4
+
+    - name: Set up Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: '3.9'
+
+    - name: Install uv
+      uses: astral-sh/setup-uv@v5
+      with:
+        enable-cache: true
+
+    - name: Install dependencies
+      run: uv sync
+
+    - name: Run tests
+      run: PYTHONPATH=. uv run pytest tests/
+      env:
+        PYTHONHASHSEED: 0

kmos/__init__.py

@@ -50,7 +50,13 @@
 #import kmos.types
 #import kmos.io
 
-__version__ = "0.3.21"
+# Version is managed in pyproject.toml and read from package metadata
+try:
+    from importlib.metadata import version
+    __version__ = version("kmos")
+except Exception:
+    # Fallback for development installations
+    __version__ = "0.0.0+unknown"
 VERSION = __version__
 
 

pyproject.toml

@@ -0,0 +1,71 @@
+[build-system]
+requires = ["setuptools>=61.0"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "kmos"
+version = "0.4.0"  # Managed by bump-my-version
+description = "kMC modeling on steroids"
+readme = "README.md"
+requires-python = ">=3.9"
+license = {text = "GPL-3.0-or-later"}
+authors = [
+    {name = "Max J. Hoffmann", email = "mjhoffmann@gmail.com"}
+]
+maintainers = [
+    {name = "Max J. Hoffmann", email = "mjhoffmann@gmail.com"}
+]
+keywords = ["kmc", "kinetic monte carlo", "lattice", "chemistry", "physics", "surface science"]
+classifiers = [
+    "Development Status :: 4 - Beta",
+    "Environment :: Console",
+    "Intended Audience :: Science/Research",
+    "Intended Audience :: Developers",
+    "License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)",
+    "Natural Language :: English",
+    "Operating System :: POSIX :: Linux",
+    "Operating System :: Microsoft :: Windows",
+    "Programming Language :: Fortran",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Topic :: Education",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Scientific/Engineering :: Visualization",
+]
+dependencies = [
+    "ase",
+    "ipython",
+    "lxml",
+    "numpy>=2.0.2",
+    "pytest>=8.4.2",
+]
+
+[project.urls]
+Homepage = "https://github.com/mhoffman/kmos"
+Repository = "https://github.com/mhoffman/kmos"
+
+[project.scripts]
+kmos = "kmos.cli:main"
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["kmos*"]
+
+[tool.setuptools.package-data]
+kmos = [
+    "fortran_src/*.f90",
+    "fortran_src/*.mpy",
+    "kmc_editor.glade",
+    "fortran_src/assert.ppc",
+    "kmc_project_v0.1.dtd",
+    "kmc_project_v0.2.dtd",
+    "kmc_project_v0.3.dtd"
+]
+
+[tool.pytest.ini_options]
+# Tests now run deterministically without requiring PYTHONHASHSEED=0
+# Example: PYTHONPATH=. uv run pytest tests/