[build] prepare automatic pypi packaging

.github/workflows/publish-to-pypi.yml

@@ -0,0 +1,64 @@
+name: Publish to PyPI
+
+on:
+  push:
+    tags:
+      - '[0-9]+.[0-9]+.[0-9]+'
+      - '[0-9]+.[0-9]+.[0-9]+rc[0-9]+'
+
+jobs:
+  build:
+    name: Build distribution 📦
+    runs-on: ubuntu-latest
+    container:   # we have to provide a working triqs installation to make the cmake step work
+      image: flatironinstitute/triqs:latest
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: "3.x"
+    - name: Install pypa/build
+      run: >-
+        python3 -m
+        pip install
+        build toml
+        --user
+    - name: prepare python distribution
+      run: |
+        mkdir build && cd build 
+        cmake ../
+        cp packaging/pypi/* ../
+        mv python/hartree_fock/version.py ../python/hartree_fock/version.py
+        rm ../python/hartree_fock/version.py.in
+    - name: Build a binary wheel and a source tarball
+      run: python3 -m build
+    - name: Store the distribution packages
+      uses: actions/upload-artifact@v3
+      with:
+        name: python-package-distributions
+        path: dist/
+
+  publish-to-pypi:
+    name: Publish PyPI 🐍
+    needs:
+    - build
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/hartree_fock
+    permissions:
+      id-token: write  # IMPORTANT: mandatory for trusted publishing
+
+    steps:
+    - name: Download all the dists
+      uses: actions/download-artifact@v3
+      with:
+        name: python-package-distributions
+        path: dist/
+    - name: Publish distribution 📦 to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+      with:
+        skip-existing: true # skip if version name package already exists on pypi
+

CMakeLists.txt

@@ -107,6 +107,9 @@ endif()
 # Additional configuration files
 add_subdirectory(share)
 
+# add packaging for automatic Versioning
+add_subdirectory(packaging)
+
 # #############
 # Debian Package
 

packaging/CMakeLists.txt

@@ -0,0 +1,9 @@
+# Configure the version of packaging files
+configure_file(conda/meta.yaml.in conda/meta.yaml)
+configure_file(conda/build.sh conda/build.sh COPYONLY)
+configure_file(conda/conda_build_config.yaml conda/conda_build_config.yaml COPYONLY)
+configure_file(pypi/MANIFEST.in pypi/MANIFEST.in COPYONLY)
+configure_file(pypi/pyproject.toml.in pypi/pyproject.toml)
+configure_file(TRIQS-hartree_fock-foss-2021b.eb.in TRIQS-hartree_fock-foss-2021b.eb)
+
+

packaging/TRIQS-hartree_fock-3.2.0-foss-2021b.eb → packaging/TRIQS-hartree_fock-foss-2021b.eb.in

@@ -1,7 +1,7 @@
 easyblock = 'CMakeMake'
 
 name = 'TRIQS-hartree_fock'
-version = '3.1.0'
+version = '@PROJECT_VERSION@'
 
 homepage = 'https://triqs.github.io/hartree_fock/'
 description = """

packaging/conda/meta.yaml → packaging/conda/meta.yaml.in

@@ -1,4 +1,4 @@
-{% set version = "3.2.0" %}
+{% set version = "@PROJECT_VERSION@" %}
 
 package:
   name: triqs_hartree_fock

packaging/pypi/MANIFEST.in

@@ -0,0 +1,13 @@
+prune test
+prune .git
+prune .github
+prune doc
+prune share
+prune Docker
+prune deps
+prune packaging
+prune paper
+prune bin
+prune build
+
+global-exclude .clang-format .clang-tidy .dockerignore .gitignore CMakeLists.txt Jenkinsfile 

packaging/pypi/pyproject.toml.in

@@ -0,0 +1,35 @@
+[build-system]
+requires = ["setuptools"]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools.packages.find]
+where = ["python"]
+
+[project]
+name = "hartree_fock"
+version = "@PROJECT_VERSION@"
+authors = [
+  { name="TRIQS", email="[email protected]" }
+]
+description = "PROVIDE HERE A DESCRIPTION OF YOUR APPLICATION"
+readme = "README.md"
+keywords = [triqs"]
+requires-python = ">=3.7"
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+    "Operating System :: OS Independent",
+]
+dependencies = [
+    "numpy",
+    "scipy"
+]
+
+[project.urls]
+"Homepage" = "https://triqs.github.io/hartree_fock"
+"Bug Tracker" = "https://github.com/triqs/hartree_fock/issues"
+
+# in case you want an executable hook of your app
+# [project.scripts]
+# solid_dmft = "solid_dmft.main:main"
+