Update to version 1.3.1 (#179)

Author: awvwgk

.github/workflows/wheel.yml

@@ -156,9 +156,43 @@ jobs:
           tag: ${{ github.ref }}
           overwrite: true
 
-      - name: Publish to PyPI
-        if: ${{ github.event_name == 'release' }}
-        uses: pypa/gh-action-pypi-publish@release/v1
-        with:
-          user: __token__
-          password: ${{ secrets.PYPI_TOKEN }}
+  publish-to-pypi:
+    name: Publish to PyPI
+    if: startsWith(github.ref, 'refs/tags/')  # only publish to PyPI on tag pushes
+    needs:
+      - sdist
+      - wheels
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/dftd3
+    permissions:
+      id-token: write  # IMPORTANT: mandatory for trusted publishing
+
+    steps:
+    - name: Download sdist
+      uses: actions/download-artifact@v4
+      with:
+        name: dftd3-python-sdist
+        path: dist/
+
+    - name: Download manylinux wheels
+      uses: actions/download-artifact@v4
+      with:
+        name: dftd3-python-ubuntu-latest
+        path: dist/
+
+    - name: Download windows wheels
+      uses: actions/download-artifact@v4
+      with:
+        name: dftd3-python-windows-latest
+        path: dist/
+
+    - name: Download osx wheels
+      uses: actions/download-artifact@v4
+      with:
+        name: dftd3-python-macos-14
+        path: dist/
+
+    - name: Publish distribution to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1

CMakeLists.txt

@@ -19,7 +19,7 @@ cmake_minimum_required(VERSION 3.14)
 project(
   "s-dftd3"
   LANGUAGES "Fortran"
-  VERSION "1.3.0"
+  VERSION "1.3.1"
   DESCRIPTION "Simple reimplementation of the DFT-D3 dispersion model"
 )
 

doc/comparison.rst

@@ -70,6 +70,10 @@ A list of projects currently using this DFT-D3 implementation is given here.
   All-electron electronic structure theory with numeric atom-centered orbitals.\ :footcite:`blum2009`
 `VASP <https://www.vasp.at/>`_: (since 6.6.0)
   The Vienna Ab initio Simulation Package: atomic scale materials modelling from first principles.\ :footcite:`kresse1999`
+`REST <https://gitee.com/RESTGroup/rest>`_:
+  Rust-based Electronic Structure Toolkit is a next-generation electronic structure calculation platform
+  developed by the Research Center for Chemical Theory (RCCT) at Fudan University.
+  Provides Rust bindings in `dftd3-rs <https://github.com/RESTGroup/dftd3-rs>`_.
 
 If your project is using *s-dftd3* feel free to add your project to this list.
 

fpm.toml

@@ -1,15 +1,15 @@
 name = "s-dftd3"
-version = "1.3.0"
+version = "1.3.1"
 license = "LGPL-3.0-or-later"
 maintainer = ["@awvwgk"]
 author = ["Sebastian Ehlert"]
-copyright = "2019-2022 Sebastian Ehlert"
+copyright = "2019-2026 Sebastian Ehlert"
 description = "Simple reimplementation of the DFT-D3 method"
 keywords = ["dispersion-correction", "quantum-chemistry"]
 
 [dependencies]
 mctc-lib.git = "https://github.com/grimme-lab/mctc-lib"
-mctc-lib.tag = "v0.4.1"
+mctc-lib.tag = "v0.5.0"
 
 [dev-dependencies]
 mstore.git = "https://github.com/grimme-lab/mstore"

meson.build

@@ -17,7 +17,7 @@
 project(
   's-dftd3',
   'fortran',
-  version: '1.3.0',
+  version: '1.3.1',
   license: 'LGPL-3.0-or-later',
   meson_version: '>=0.55,!=1.8.0',
   default_options: [

python/README.rst

@@ -222,7 +222,7 @@ Now you are ready to use ``dftd3``, check if you can import it with
    >>> import dftd3
    >>> from dftd3.library import get_api_version
    >>> get_api_version()
-   '1.3.0'
+   '1.3.1'
 
 
 Building the extension module

python/dftd3/__init__.py

@@ -18,4 +18,4 @@
 # make sure we have a CFFI available
 import cffi
 
-__version__ = "1.3.0"
+__version__ = "1.3.1"

python/meson.build

@@ -19,7 +19,7 @@
 project(
   'dftd3',
   'c',
-  version: '1.3.0',
+  version: '1.3.1',
   license: 'LGPL-3.0-or-later',
   meson_version: '>=0.55,!=1.8.0',
   default_options: [

python/pyproject.toml

@@ -9,7 +9,7 @@ build-backend = "mesonpy"
 
 [project]
 name = "dftd3"
-version = "1.3.0"
+version = "1.3.1"
 description = "Python API of the DFT-D3 project"
 readme = "README.rst"
 license.text = "LGPL-3.0-or-later"
@@ -25,6 +25,7 @@ classifiers = [
   "Programming Language :: Python :: 3.11",
   "Programming Language :: Python :: 3.12",
   "Programming Language :: Python :: 3.13",
+  "Programming Language :: Python :: 3.14",
   "Topic :: Scientific/Engineering :: Chemistry",
   "Topic :: Scientific/Engineering :: Physics",
 ]

src/dftd3/version.f90

@@ -24,10 +24,10 @@ module dftd3_version
 
 
    !> String representation of the s-dftd3 version
-   character(len=*), parameter :: dftd3_version_string = "1.3.0"
+   character(len=*), parameter :: dftd3_version_string = "1.3.1"
 
    !> Numeric representation of the s-dftd3 version
-   integer, parameter :: dftd3_version_compact(3) = [1, 3, 0]
+   integer, parameter :: dftd3_version_compact(3) = [1, 3, 1]
 
 
 contains