Merge branch 'master' into dependabot/pip/requirements/black-24.3.0

.bumpversion.cfg

@@ -1,22 +1,11 @@
 [bumpversion]
-current_version = 1.2.0
+current_version = 1.2.5
 commit = True
-tag = False
+tag = True
 parse = (?P<major>\d+)\.(?P<minor>\d+)\.(?P<patch>\d+)((?P<release>[a-z+])(?P<build>\d+))?
 serialize = 
-	{major}.{minor}.{patch}{release}{build}
 	{major}.{minor}.{patch}
 
-[bumpversion:part:release]
-first_value = a
-values = 
-	a
-	b
-	0
-
-[bumpversion:part:build]
-first_value = 1
-
 [bumpversion:file:./libpyvinyl/__init__.py]
 search = __version__ = "{current_version}"
 replace = __version__ = "{new_version}"

.github/workflows/ci.yml → .github/workflows/test_release.yml

@@ -1,12 +1,12 @@
-name: CI
+name: Release
 on: [push, pull_request]
 
 jobs:
   test:
     runs-on: ubuntu-20.04
     strategy:
       matrix:
-        python-version: ["3.6", "3.7", "3.8", "3.9", "3.10"]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
     steps:
       - uses: actions/checkout@v3
       - uses: mpi4py/setup-mpi@v1
@@ -50,4 +50,36 @@ jobs:
       - name: Code formatting
         run: |
           black --check libpyvinyl/
+
+  build_sdist_and_wheel:
+    name: Build source distribution and pure python wheel
+    runs-on: ubuntu-20.04
+    needs: test
+    if: startsWith(github.ref, 'refs/tags/v')
+    environment:
+      name: pypi
+      url: https://pypi.org/p/libpyvinyl
+    permissions:
+      id-token: write
+    steps:
+      - id: checkout
+        uses: actions/checkout@v3
+      - name: requirements
+        run :
+          pip install -r requirements/dev.txt
+          pip install build
+      - name: build
+        run : |
+          python -m build --sdist
+          python -m build --wheel
+      - name: Upload to pypi
+        uses: pypa/gh-action-pypi-publish@release/v1      
+      - name: upload artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: sdist-wheel
+          path: dist/
+
+
+
 

libpyvinyl/__init__.py

@@ -1,7 +1,7 @@
 """ :module: Exposes all user facing classes in the common libpyvinyl namespace"""
 __author__ = "Carsten Fortmann-Grote, Mads Bertelsen, Juncheng E, Shervin Nourbakhsh"
 __email__ = "carsten.grote@xfel.eu, juncheng.e@xfel.eu, Mads.Bertelsen@ess.eu, nourbakhsh@ill.fr"
-__version__ = "1.2.0"
+__version__ = "1.2.5"
 __release__ = __version__
 
 from .BaseCalculator import BaseCalculator, CalculatorParameters

requirements/dev.txt

@@ -1,8 +1,10 @@
 black==24.3.0
 pytest
+bump2version
 flake8
+myst-parser
+nbsphinx
+pytest
 sphinx
-sphinx-rtd-theme
 sphinx-autodoc-typehints
-nbsphinx
-myst-parser
+sphinx-rtd-theme

setup.cfg

@@ -1,10 +1,3 @@
-[bumpversion]
-current_version = 1.1.2
-commit = True
-tag = True
-
-[bumpversion:file:libpyvinyl/__init__.py]
-
 [metadata]
 description-file = README.md
 

setup.py

@@ -32,6 +32,8 @@ def get_from_init(rel_path, field):
     version=version,
     license="LGPLv3",
     description="The python API for photon and neutron simulation codes in the Photon and Neutron Open Science Cloud (PaNOSC).",
+    long_description_content_type="text/markdown",
+    long_description=read("README.md"),
     author=get_from_init(initfile, "__author__"),
     author_email=get_from_init(initfile, "__email__"),
     url="https://github.com/PaNOSC-ViNYL/libpyvinyl",