ci: Build the wheel in build/wheel

Author: zjp

.github/workflows/wheels.yml

@@ -61,7 +61,7 @@ jobs:
           curl -LsSf https://astral.sh/uv/install.sh | sh
           uv venv -p 3.11.4
           source .venv/bin/activate
-      - run: source .venv/bin/activate && MAKEOPTS="-j$(sysctl -n hw.logicalcpu)" BUILD_TYPE="${{ inputs.release_type }}" make -j$(sysctl -n hw.logicalcpu) uv-install
+      - run: source .venv/bin/activate && MAKEOPTS="-j$(sysctl -n hw.logicalcpu)" BUILD_TYPE="${{ inputs.release_type }}" make -j$(sysctl -n hw.logicalcpu) uv-build
       - name: Install Pytest
         run: USE_COVERAGE=1 make pytest-install
       - name: Set up the repo for coverage reporting
@@ -80,3 +80,11 @@ jobs:
         run: USE_COVERAGE=1 make pytest-app
       - name: Report coverage
         run: make report-coverage
+      - name: Copy the ChimeraX directory out of the virtual environment
+        run: |
+          mkubdir -p build/wheel/
+          cp -r .venv/lib/python3.11/site-packages/chimerax build/wheel/
+          cp pyproject.toml build/wheel
+          cp utils/build/wheel/make_init.py build/wheel
+          cp utils/build/wheel/setup.py build/wheel
+          cd build/wheel && python make_init.py && uv build --wheel

Makefile

@@ -57,11 +57,13 @@ ifdef FLATPAK_DIST
 endif
 	@echo 'Finished install at' `date`
 
-uv-install: build-dirs
+uv-build: build-dirs
 	uv pip install -r pyproject.toml --all-extras
 	UV_BUILD=1 $(MAKE) -C prereqs/pips uv-install
 	uv pip install PySide6 shiboken6
 	PYTHON=python $(MAKE) -C src/bundles uv-install
+
+uv-install: build-dirs uv-build
 	UV_BUILD=1 $(MAKE) -e USE_MAC_FRAMEWORKS='' -C src/apps/ChimeraX
 	UV_BUILD=1 $(MAKE) -e USE_MAC_FRAMEWORKS='' -C src/apps/ChimeraX uv-install
 

pyproject.toml

@@ -6,14 +6,14 @@ build-backend = "setuptools.build_meta"
 name = "ChimeraX"
 license = "LGPL-2.1" # WHEEL ONLY
 authors = [{ name = "UCSF RBVI", email = "[email protected]" }]
-version = "0.1.6"
 description = "Analysis and visualization of molecular structures and 3D microscopy"
 classifiers = [
   'Development Status :: 3 - Alpha',
   'Intended Audience :: Science/Research',
   'Programming Language :: Python :: 3.11',
 ]
 requires-python = ">=3.11"
+dynamic = ["version"]
 
 [project.urls]
 Home = "https://www.rbvi.ucsf.edu/chimerax/"
@@ -133,6 +133,50 @@ wheel = [
 dev = ["line_profiler==4.2.0"]
 test = ["pytest", "pytest-cov", "coverage"]
 
+[tool.setuptools.dynamic]
+version = { attr = "chimerax.core.__version__" }
+
+# TODO: Generate this from bundle TOMLs
+[tool.setuptools.package-data]
+"*" = [
+  "**/lib/**",
+  "**/include/**",
+  "**/*.dylib",
+  "**/*.so",
+  "**/*.lib",
+  "**/*.a",
+  "**/*.png",
+  "**/icons/**",
+  "**/static/**",
+  "**/html/**",
+  "**/dcd/**",
+  "**/bin/**",
+  "**/data/**",
+  "**/fragments/**",
+  "**/nuc-data/**",
+  "**/cluts/**",
+  "**/presets/**",
+  "**/matrices/**",
+]
+"chimerax.add_charge" = ["amber_name.defattr"]
+"chimerax.atom_search" = ["*.pyx"]
+"chimerax.atomic" = ["*.pyx"]
+"chimerax.basic_actions" = ["*.css", "*.html", "*.js"]
+"chimerax.core" = ["colorbrewer.json"]
+"chimerax.dunbrack_rotamer_lib" = ["*.zip"]
+"chimerax.dynameomics_rotamer_lib" = ["*.zip"]
+"chimerax.graphics" = ["*.txt"]
+"chimerax.looking_glass" = ["*.txt"]
+"chimerax.mmcif" = ["*.cpp", "*.cif"]
+"chimerax.registration" = ["registration_form.html"]
+"chimerax.rest_server" = ["server.pem"]
+"chimerax.richardson_rotamer_lib" = ["*.zip"]
+"chimerax.rna_layout" = ["rna_templates_6pj6.cif"]
+"chimerax.swapaa" = ["templates.cif"]
+"chimerax.toolbar" = ["tool.html"]
+"chimerax.ui" = ["about.html", "splash.jpg"]
+"chimerax.viewdockx" = ["*.html", "*.css", "*.js"]
+
 [tool.pyright]
 include = ["src"]
 exclude = ["ChimeraX.app/**"]