Switch to meson-python as build system

.github/workflows/wheel.yml

@@ -3,23 +3,41 @@ name: wheel
 on: [push, workflow_dispatch]
 
 jobs:
+  sdist:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v2
+    - name: Reorganize repository
+      run: |
+        git config user.email ""
+        git config user.name "dummy"
+        git subtree add --prefix python/subprojects/s-dftd3 . HEAD
+        git mv {assets,python/dftd3}/parameters.toml
+        git mv python/{mesonpep517,pyproject}.toml
+        git commit -m "Python dist"
+    - run: |
+        pipx run build python/ --sdist --outdir .
+    - uses: actions/upload-artifact@v3
+      with:
+        name: dftd3-python-sdist
+        path: ./*.tar.gz
+        retention-days: 5
+
   manylinux:
+    needs:
+      - sdist
     runs-on: ubuntu-latest
     container: condaforge/linux-anvil-cos7-x86_64
     strategy:
       fail-fast: false
       matrix:
-        python: ['3.6', '3.7', '3.8', '3.9', '3.10']
+        python: ['3.7', '3.8', '3.9', '3.10']
 
     defaults:
       run:
         shell: ${{ matrix.shell || 'bash -l {0}' }}
 
     steps:
-    - uses: actions/checkout@v2
-    - uses: actions/checkout@v2
-      with:
-        path: python/subprojects/s-dftd3
     - name: Create environment
       run: >-
         mamba create -n wheel
@@ -28,20 +46,33 @@ jobs:
         fortran-compiler
         python=${{ matrix.python }}
         auditwheel
-        --file assets/ci/wheel-req.txt
+        git
+        python
+        pip
+        python-build
+        pkgconfig
+        patchelf
+        cffi
+        numpy
+        meson
+        unzip
+        wheel
+    - name: Download sdist
+      uses: actions/download-artifact@v2
+      with:
+        name: dftd3-python-sdist
     - name: Build wheel
       run: |
         conda activate wheel
         set -ex
-        cp ../assets/parameters.toml dftd3
-        cp {mesonpep517,pyproject}.toml
-        python -m build . --wheel
-        auditwheel show dist/*.whl
-        auditwheel repair -w dist dist/*.whl --plat ${{ env.plat }}
-        rm dist/*-linux_x86_64.whl
+        tar xvf dftd3-*.tar.gz
+        python -m build dftd3-*/ --wheel
+        auditwheel show dftd3-*/dist/*.whl
+        auditwheel repair -w . dftd3-*/dist/*.whl --plat ${{ env.plat }}
       env:
         plat: manylinux${{ matrix.python == '3.6' && '2010' || '_2_12' }}_x86_64
-      working-directory: python
     - uses: actions/upload-artifact@v3
       with:
-        path: python/dist/*.whl
+        name: dftd3-python-${{ matrix.python }}
+        path: ./*.whl
+        retention-days: 5

config/template.cmake

@@ -3,6 +3,11 @@
 set("@PROJECT_NAME@_WITH_API" @WITH_API@)
 set("@PROJECT_NAME@_WITH_OpenMP" @WITH_OpenMP@)
 set("@PROJECT_NAME@_WITH_BLAS" @WITH_BLAS@)
+set(
+  "@PROJECT_NAME@_INCLUDE_DIRS"
+  "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_INCLUDEDIR@"
+  "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_INCLUDEDIR@/@module-dir@"
+)
 
 if(NOT TARGET "@PROJECT_NAME@::@PROJECT_NAME@")
   include("${CMAKE_CURRENT_LIST_DIR}/@PROJECT_NAME@-targets.cmake")

include/s-dftd3.h

@@ -20,8 +20,10 @@
 #define SDFTD3_API_ENTRY extern "C"
 #else
 #define SDFTD3_API_ENTRY extern
+#ifndef SDFTD3_CFFI
 #include <stdbool.h>
 #endif
+#endif
 #define SDFTD3_API_CALL
 #define SDFTD3_API_SUFFIX__V_0_2
 #define SDFTD3_API_SUFFIX__V_0_3

meson.build

@@ -55,6 +55,7 @@ sdftd3_dep = declare_dependency(
   link_with: sdftd3_lib,
   include_directories: sdftd3_inc,
   dependencies: lib_deps,
+  variables: {'includedir': meson.current_source_dir() / 'include'},
 )
 
 sdftd3_parameters = files(

python/dftd3/meson.build

@@ -28,7 +28,19 @@ python_dep = python.dependency(required: true)
 # Python's CFFI is horrible in working with preprocessor statements,
 # therefore, we have to preprocess the header before passing it to the ffibuilder
 sdftd3_pp = configure_file(
-  command: [cc, '-E', '@INPUT@'],
+  command: [
+    cc,
+    '-I@0@'.format(
+      sdftd3_dep.get_variable(
+        pkgconfig: 'includedir',
+        cmake: 's-dftd3_INCLUDE_DIRS',
+        internal: 'includedir',
+      ).split().get(0)
+    ),
+    '-DSDFTD3_CFFI',
+    '-E',
+    '@INPUT@',
+  ],
   input: sdftd3_header[0],
   output: '_libdftd3.h',
   capture: true,
@@ -55,21 +67,29 @@ sdftd3_pyext = python.extension_module(
   subdir: 'dftd3',
 )
 
+pysrcs = files(
+  '__init__.py',
+  'ase.py',
+  'library.py',
+  'interface.py',
+  'parameters.py',
+  'pyscf.py',
+  'qcschema.py',
+  'test_ase.py',
+  'test_library.py',
+  'test_interface.py',
+  'test_parameters.py',
+  'test_pyscf.py',
+  'test_qcschema.py',
+)
+fs = import('fs')
+if fs.exists('parameters.toml')
+  pysrcs += files('parameters.toml')
+endif
+
 if install
   python.install_sources(
-    '__init__.py',
-    'ase.py',
-    'library.py',
-    'interface.py',
-    'parameters.py',
-    'pyscf.py',
-    'qcschema.py',
-    'test_ase.py',
-    'test_library.py',
-    'test_interface.py',
-    'test_parameters.py',
-    'test_pyscf.py',
-    'test_qcschema.py',
+    pysrcs,
     subdir: 'dftd3',
   )
 endif

python/include/_dftd3.h

@@ -0,0 +1,3 @@
+#pragma once
+
+#include "dftd3.h"

python/meson.build

@@ -38,6 +38,6 @@ sdftd3_dep = dependency(
     'python=false',
   ],
 )
-sdftd3_header = files('..'/'include'/'s-dftd3.h')
+sdftd3_header = files('include'/'_dftd3.h')
 
 subdir('dftd3')

python/mesonpep517.toml

@@ -1,15 +1,35 @@
 [build-system]
-requires = ["mesonpep517"]
-build-backend = "mesonpep517.buildapi"
+requires = ["meson-python", "cffi"]
+build-backend = "mesonpy"
 
-[tool.mesonpep517.metadata]
-author = "Sebastian Ehlert"
-author-email = "awvwgk@disroot.org"
-summary = "Python API of the DFT-D3 project"
-description-file = "README.rst"
-home-page = "https://dftd3.readthedocs.io"
-requires = [
+[project]
+name = "dftd3"
+version = "0.6.0"
+description = "Python API of the DFT-D3 project"
+readme = "README.rst"
+license.text = "LGPL-3.0-or-later"
+urls.repository = "https://github.com/dftd3/simple-dftd3"
+urls.documentation = "https://dftd3.readthedocs.io"
+classifiers = [
+  "Intended Audience :: Science/Research",
+  "Programming Language :: Fortran",
+  "Programming Language :: Python :: 3",
+  "Programming Language :: Python :: 3.7",
+  "Programming Language :: Python :: 3.8",
+  "Programming Language :: Python :: 3.9",
+  "Programming Language :: Python :: 3.10",
+  "Topic :: Scientific/Engineering :: Chemistry",
+  "Topic :: Scientific/Engineering :: Physics",
+]
+requires-python = ">=3.7"
+dependencies = [
    "cffi",
    "numpy",
 ]
-requires-python = ">=3.6"
+optional-dependencies.ase = ["ase"]
+optional-dependencies.qcschema = ["qcelemental"]
+optional-dependencies.pyscf = ["pyscf"]
+optional-dependencies.test = [
+  "pytest",
+  "pytest-cov",
+]