Packaging support; first steps towards PyPi

This will also let us fix readthedocs, since it cannot build our
C++ code, but it _CAN_ install from pip.

Dockerfile.pkg1

@@ -0,0 +1,27 @@
+FROM ubuntu:20.04
+
+RUN apt update && \
+    DEBIAN_FRONTEND=noninteractive apt install -y python3 python3.8-venv python3.9 python3.9-venv python3-setuptools python3-pip git build-essential cmake wget python3.9-dev
+RUN cd /tmp \
+    && wget https://github.com/Kitware/CMake/releases/download/v3.30.4/cmake-3.30.4-linux-x86_64.tar.gz \
+    && tar -xf cmake-3.30.4-linux-x86_64.tar.gz \
+    && cp -r cmake-3.30.4-linux-x86_64/bin/* /usr/local/bin/ \
+    && cp -r cmake-3.30.4-linux-x86_64/man/* /usr/local/man/ \
+    && cp -r cmake-3.30.4-linux-x86_64/share/* /usr/local/share/
+
+COPY . /grgl_src
+
+ENV PATH="/grgl_src/Env38/bin:$PATH"
+# Build the Python 3.8 wheel
+RUN cd /grgl_src \
+    && python3.8 -m venv Env38 \
+    && pip3 install wheel \
+    && GRGL_GSL=1 GRGL_BGEN=1 python setup.py bdist_wheel
+ENV PATH="/grgl_src/Env39/bin:$PATH"
+# Build the Python 3.9 wheel
+RUN cd /grgl_src \
+    && python3.9 -m venv Env39 \
+    && pip3 install wheel \
+    && GRGL_GSL=1 GRGL_BGEN=1 python setup.py bdist_wheel
+# Copy to an easily accesible location
+RUN mkdir /output && cp /grgl_src/dist/*.whl /output/

Dockerfile.pkg2

@@ -0,0 +1,21 @@
+FROM ubuntu:22.04
+
+RUN apt update && \
+    DEBIAN_FRONTEND=noninteractive apt install -y python3.10 python3.10-venv python3.10-dev python3.11 python3.11-venv python3.11-dev python3-setuptools python3-pip git build-essential cmake wget 
+
+COPY . /grgl_src
+
+ENV PATH="/grgl_src/Env310/bin:$PATH"
+# Build the Python 3.10 wheel
+RUN cd /grgl_src \
+    && python3.10 -m venv Env310 \
+    && pip3 install wheel \
+    && GRGL_GSL=1 GRGL_BGEN=1 python setup.py bdist_wheel
+ENV PATH="/grgl_src/Env311/bin:$PATH"
+# Build the Python 3.11 wheel
+RUN cd /grgl_src \
+    && python3.11 -m venv Env311 \
+    && pip3 install wheel \
+    && GRGL_GSL=1 GRGL_BGEN=1 python setup.py bdist_wheel
+# Copy to an easily accesible location
+RUN mkdir /output && cp /grgl_src/dist/*.whl /output/

RELEASING.md

@@ -0,0 +1,44 @@
+# Releasing new GRGL versions
+
+This outlines the steps for releasing a new GRGL version.
+
+## Version numbering
+
+Bug fixes and minor non-breaking changes do not require a version number bump. Yes, this means that folks who installed via `pip` will not get an updated version unless they `--force-reinstall` or remove and then reinstall. If the bug/change is significant, then bump the minor version.
+
+* Minor version number bump occurs for non-breaking changes.
+* Major version number bump occurs for breaking changes. Breaking changes are considered non-backwards-compatible file format changes or breaking changes to the Python API. Breaking changes are allowed to the C++ API without bumping the major version number.
+
+Steps:
+* Update `include/grgl/version.h`
+* Update `setup.py` to have the new version
+* After merging to `main` and ensuring all CI passes (and testing prior to that), run the steps for PyPi below
+
+## Packaging for PyPi
+
+Build the package distributions for PyPi. We build a source dist and then Linux binary distributions for recent Python versions.
+
+```
+# Remove dist/ to start fresh
+rm -rf dist
+
+# Build the source distribution (for MacOS, mostly)
+python setup.py sdist
+
+# Build the Python3.8 and Python3.9 packages on an older Docker image
+docker build . -f Dockerfile.pkg1 -t grgl_pkg1:latest
+docker run -v $PWD/dist:/dist -it grgl_pkg1:latest bash -c "cp /output/*.whl /dist/"
+
+# Build the Python3.10+ packages on a newer Docker image
+docker build . -f Dockerfile.pkg2 -t grgl_pkg2:latest
+docker run -v $PWD/dist:/dist -it grgl_pkg2:latest bash -c "cp /output/*.whl /dist/"
+
+# Fix file permissions from Docker
+sudo chown ddehaas dist/*.whl
+sudo chgrp ddehaas dist/*.whl
+```
+
+To upload to PyPi, ensure that your dist directory is clean (only has the packages you _just_ built), then upload via twine:
+```
+python3 -m twine upload dist/*
+```

doc/requirements.txt

@@ -1,2 +1,3 @@
 breathe
 sphinx-rtd-theme
+pygrgl

include/grgl/version.h

@@ -1,2 +1,2 @@
 #define GRGL_MAJOR_VERSION 1
-#define GRGL_MINOR_VERSION 0
+#define GRGL_MINOR_VERSION 1

setup.py

@@ -31,7 +31,18 @@ def __init__(self, name, cmake_lists_dir=".", sources=[], extra_executables=[],
         self.cmake_lists_dir = os.path.abspath(cmake_lists_dir)
         self.extra_executables = extra_executables
 
+def all_files(dir_name):
+    result = []
+    for root, dirs, files in os.walk(dir_name):
+        for f in files:
+            result.append(os.path.join(root, f))
+    return result
+
 class CMakeBuild(build_ext):
+    def get_source_files(self):
+        return (["CMakeLists.txt", ] + all_files("src/") + all_files("include/") + all_files("third-party/")
+                + all_files("extra/") + all_files("test/"))
+
     def build_extensions(self):
         try:
             out = subprocess.check_output(["cmake", "--version"])