Pypi release (#124)

* for testing "build"

* added metadata

* add dynamic versioning

* add workflow for test.pypi uploads

* add test that metadata and __version__ are the same

* record minimum torch version

* rename to release.yaml, change to pypi vs test.pypi

* --sdist only

---------

Co-authored-by: Austin Glover <austin_glover@berkeley.com>

Author: asglover

.github/workflows/release.yaml

@@ -0,0 +1,47 @@
+name: Upload Python Package
+
+on:
+  workflow_dispatch:
+
+# ref: https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/
+
+jobs:
+  build:
+    name: Build distribution
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: set up Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: 3.10
+    - name: install dependencies, then build source tarball
+      run: | 
+        python3 -m pip install build --user
+        python3 -m build --sdist 
+    - name: store the distribution packages 
+      uses: actions/upload-artifact@v4
+      with:
+        name: python-package-distributions
+        path: dist/
+
+  pypi-publish:
+    name: Upload release to PyPI
+    runs-on: ubuntu-latest
+    # build task to be completed first
+    needs: build
+    # Specifying a GitHub environment is optional, but strongly encouraged
+    environment: 
+        name: pypi
+        url: https://pypi.org/p/openequivariance
+    permissions:
+      # IMPORTANT: this permission is mandatory for Trusted Publishing
+      id-token: write
+    steps:
+      - name: download the distributions
+        uses: actions/download-artifact@v4
+        with:
+          name: python-package-distributions
+          path: dist/
+      - name: publish package distributions to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1

.gitignore

@@ -7,6 +7,7 @@
 __pycache__
 
 # working folders
+dist
 build
 outputs/*
 visualization/*

pyproject.toml

@@ -1,10 +1,10 @@
 [build-system]
-requires = ["setuptools"]
+requires = ["setuptools", "setuptools-scm"]
 build-backend = "setuptools.build_meta"
 
 [project]
 name = "openequivariance"
-version = "0.1.0"
+dynamic = ["version"]
 authors = [
   { name="Austin Glover" },
   { name="Vivek Bharadwaj" },
@@ -17,8 +17,26 @@ dependencies = [
   "ninja",
   "jinja2",
   "numpy",
-  "torch",
+  "torch >= 2.4",
 ]
+readme = "README.md"
+
+license = "BSD-3-Clause"
+license-files = ["LICENSE"]
+
+classifiers = [
+  "Programming Language :: Python :: 3",
+  "Programming Language :: Python :: 3.10",
+  "Programming Language :: Python :: 3.11",
+  "Programming Language :: Python :: 3.12",
+  "Programming Language :: Python :: 3.13",
+]
+
+[project.urls]
+homepage = "https://passionlab.github.io/OpenEquivariance/"
+source = "https://github.com/PASSIONLab/OpenEquivariance"
+issues = "https://github.com/PASSIONLab/OpenEquivariance/issues"
+
 
 [project.optional-dependencies]
 bench = [
@@ -46,6 +64,9 @@ dev = [
 [tool.setuptools.packages.find]
 include = ["openequivariance*"]
 
+[tool.setuptools_scm]
+# Presence of this section necessary, even if empty 
+
 [tool.pytest.ini_options]
 addopts = [
     "--import-mode=importlib",

tests/import_test.py

@@ -1,8 +1,12 @@
+from importlib.metadata import version
+
+
 def test_import():
     import openequivariance
 
     assert openequivariance.__version__ is not None
     assert openequivariance.__version__ != "0.0.0"
+    assert openequivariance.__version__ == version("openequivariance")
 
 
 def test_tutorial():