[build] add auto pypi package build & bump ver to 3.2.1

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

@@ -0,0 +1,65 @@
+name: 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
+      options: --user root
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: "3.x"
+    - name: Install pypa/build
+      run: >-
+        python3 -m
+        pip install
+        build toml
+        --user
+    - name: prepare python distribution
+      run: |
+        git config --global --add safe.directory ${GITHUB_WORKSPACE}
+        cmake -S . -B build/
+        cp build/packaging/pypi/* ./
+        mv build/python/triqs_hubbardI/version.py ./python/triqs_hubbardI/version.py
+        rm ./python/triqs_hubbardI/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@v4
+      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/hubbardI
+    permissions:
+      id-token: write  # IMPORTANT: mandatory for trusted publishing
+
+    steps:
+    - name: Download all the dists
+      uses: actions/download-artifact@v4
+      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

@@ -26,7 +26,7 @@ cmake_policy(VERSION 3.20)
 
 # ############
 # Define Project
-project(triqs_hubbardI VERSION 3.2.0 LANGUAGES C CXX)
+project(triqs_hubbardI VERSION 3.2.1 LANGUAGES C CXX)
 get_directory_property(IS_SUBPROJECT PARENT_DIRECTORY)
 
 # ############
@@ -104,6 +104,9 @@ endif()
 # Additional configuration files
 add_subdirectory(share)
 
+# add packaging for automatic Versioning
+add_subdirectory(packaging)
+
 # #############
 # Debian Package
 

doc/ChangeLog.md

@@ -2,6 +2,11 @@
 
 # Changelog
 
+## Version 3.2.1
+
+hubbardI version 3.2.1 is a small update
+* automatically build pypi packages
+
 ## Version 3.2.0
 
 hubbardI version 3.2.0 is a compatibility release for TRIQS version 3.2.0

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-hubbardI-foss-2021b.eb.in TRIQS-hubbardI-foss-2021b.eb)
+
+

packaging/TRIQS-hubbardI-foss-2021b.eb.in

@@ -0,0 +1,58 @@
+easyblock = 'CMakeMake'
+
+name = 'TRIQS-hubbardI'
+version = '@PROJECT_VERSION@'
+
+homepage = 'https://triqs.github.io/hubbardI/'
+description = """
+ Hubbard-I impurity solver based on the TRIQS library
+"""
+
+docurls = ['https://triqs.github.io/hubbardI/%(version_major_minor)s.x/']
+software_license = 'LicenseGPLv3'
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/TRIQS/hubbardI/releases/download/%(version)s/']
+sources = ['hubbardI-%(version)s.tar.gz']
+checksums = ['PUT HERE THE SHA256 OF THE RELEASE TARBALL']
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('SciPy-bundle', '2021.10'),
+    ('Boost', '1.77.0'),
+    ('Clang', '13.0.1'),
+    ('Clang-Python-bindings', '13.0.1'),
+    ('GMP', '6.2.1'),
+    ('HDF5', '1.10.7'),
+    ('Mako', '1.1.4'),
+    ('TRIQS', '3.2.0'),
+    ('NFFT', '3.5.2')
+]
+
+builddependencies = [
+    ('CMake', '3.22.1')
+]
+
+separate_build_dir = True
+
+runtest = 'test'
+
+sanity_check_paths = {
+    'dirs': ['lib', 'share',
+             'lib/python%(pyshortver)s/site-packages/triqs_hubbardI'],
+}
+
+sanity_check_commands = ["python -c 'import triqs_hubbardI'"]
+
+modextrapaths = {
+    'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages/triqs_hubbardI',
+    'CMAKE_PREFIX_PATH': 'lib/cmake/hubbardI',
+}
+modextravars = {
+    'HUBBARDI_ROOT': '%(installdir)s',
+    'HUBBARDI_VERSION': '%(version)s',
+}
+
+moduleclass = 'phys'

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

@@ -1,4 +1,4 @@
-{% set version = "3.1.0" %}
+{% set version = "@PROJECT_VERSION@" %}
 
 package:
   name: hubbardI

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 = "hubbardI"
+version = "@PROJECT_VERSION@"
+authors = [
+  { name="TRIQS", email="[email protected]" }
+]
+description = "Hubbard-I impurity solver based on the TRIQS library"
+readme = "README.md"
+keywords = ["triqs", "hhubbard-I", "impurity solver", "dmft"]
+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"
+