fix wheel builds

SConstruct

@@ -126,6 +126,8 @@ if "clean" in COMMAND_LINE_TARGETS:
     remove_directory("test/work")
     remove_file(".sconsign.dblite")
     remove_file("include/cantera/base/config.h")
+    remove_file("src/extensions/PythonExtensionManager.os")
+    remove_file("src/extensions/delegator.h")
     remove_file("src/pch/system.h.gch")
     remove_directory("include/cantera/ext")
     remove_file("config.log")

interfaces/python_sdist/MANIFEST.in

@@ -2,10 +2,11 @@
 # the wheel file if they are also listed in setup.cfg:options.package_data and not
 # listed in setup.cfg:options.exclude_package_data.
 
-include cantera/_cantera.cpp
+recursive-include cantera *.cpp
+recursive-include cantera *.h
 recursive-include cantera *.pyx
+recursive-include cantera *.pxd
 include sundials_config.h.in
-include config.h.in
 graft include
 
 # The C/C++ files in these folders are included automatically because they're in

interfaces/python_sdist/SConscript

@@ -9,8 +9,7 @@ from build.env import IsolatedEnvBuilder
 
 from buildutils import logger
 
-Import("env", "configh")
-configh = configh.copy()
+Import("env")
 
 localenv = env.Clone()
 
@@ -84,11 +83,13 @@ def replace_git_hash(target, source, env):
 sdist(localenv.RecursiveInstall(
     "src",
     "#src",
-    exclude=["fortran", "matlab", "clib", r"global\.cpp", "SCons.*"],
+    exclude=["fortran", "matlab", "clib", r"global\.cpp", "SCons.*", r"canteraStatic\.cpp"],
 ))
 
 sdist(localenv.Command("src/base/global.cpp", "#src/base/global.cpp",
                        replace_git_hash))
+sdist(localenv.Command("include/cantera/cython/utils_utils.h", "#include/cantera/cython/utils_utils.h",
+                       replace_git_hash))
 
 # This is the only bit of the clib that we need for the Python interface
 clib_defs_target = sdist(localenv.Command(
@@ -107,10 +108,11 @@ include_target = sdist(localenv.RecursiveInstall(
         "clib$",
         "ext$",
         r"config\.h\.in",
-        r"config\.h",
+        r"utils_utils\.h",
     ],
 ))
 localenv.Depends(clib_defs_target, include_target)
+localenv.Depends(include_target, env["config_h_target"])
 
 ext_include_target = sdist(localenv.Command(
     "include/cantera/ext",
@@ -122,45 +124,6 @@ localenv.Depends(ext_include_target, include_target)
 
 ext_target = sdist(localenv.Command("ext", "#ext", copy_ext_src))
 
-# Disable Lapack for the sdist
-configh["CT_USE_LAPACK"] = None
-configh["CT_SUNDIALS_USE_LAPACK"] = None
-
-
-class DefineDict:
-    """dict-like class used to fill config.h.in partially.
-
-    We cannot use buildutils.DefineDict because missing keys in self.data are replaced
-    with /* #undef {key} */, but here we want to leave those as template strings for
-    setup.py to fill in on the final build machine.
-    """
-
-    def __init__(self, data):
-        self.data = data
-
-    def __getitem__(self, key):
-        if key not in self.data:
-            return f"{{{key!s}!s}}"
-        elif self.data[key] is None:
-            return f"/* #undef {key!s} */"
-        else:
-            return f"#define {key!s} {self.data[key]!s}"
-
-
-def config_builder(target, source, env):
-    configh = env["configh"]
-    config_h = Path(str(target[0]))
-    config_h_in = Path(str(source[0])).read_text()
-    config_h.write_text(config_h_in.format_map(configh))
-
-
-localenv["configh"] = DefineDict(configh)
-config_h_in_target = sdist(localenv.Command(
-    "config.h.in",
-    "#include/cantera/base/config.h.in",
-    config_builder,
-))
-
 sdist(localenv.UnitsInterfaceBuilder(
     "cantera/with_units/solution.py",
     "#interfaces/cython/cantera/with_units/solution.py.in",

interfaces/python_sdist/pyproject.toml

@@ -1,10 +1,10 @@
 [build-system]
-# These versions are pinned to the latest versions at the time of this commit.
-# Feel free to update as required.
+# These versions are updated to the latest versions supported in cibuildwheel
+# at the time of this commit. Feel free to update as required.
 requires = [
-  "setuptools==67.7.1",
+  "setuptools>=67.6.1",
   "wheel",
   "oldest-supported-numpy",
-  "Cython==0.29.34",
+  "Cython>=0.29.34",
 ]
 build-backend = "setuptools.build_meta"

interfaces/python_sdist/setup.cfg.in

@@ -45,6 +45,7 @@ install_requires =
     packaging
 python_requires @py_requires_ver_str@
 packages =
+    cantera
     cantera.data
     cantera.examples
     cantera.test

interfaces/python_sdist/setup.py

@@ -8,20 +8,22 @@
 import numpy
 import shutil
 
+PY_SRC = Path("cantera")
 CT_SRC = Path("src")
 EXT_SRC = Path("ext")
 CT_INCLUDE = Path("include")
 BOOST_INCLUDE = None
 FORCE_CYTHON_COMPILE = False
 
-CYTHON_BUILT_FILES = [Path("cantera") / f"_cantera.{ext}" for ext in ("cpp", "h")]
+CYTHON_BUILT_FILES = [pth.with_suffix(".cpp") for pth in PY_SRC.glob("*.pyx")]
 
 
 class CanteraOptionsMixin:
     """Custom options for the install and develop commands.
 
     Modeled after https://stackoverflow.com/a/53833930
     """
+
     user_options = [
         ("force-cython-compile", None, "Force compilation of .pyx files via Cython"),
         ("boost-include", None, "Location of the Boost header files."),
@@ -46,13 +48,15 @@ def run(self):
 
 
 class InstallCommand(CanteraOptionsMixin, install):
-    user_options = (getattr(install, "user_options", [])
-                    + CanteraOptionsMixin.user_options)
+    user_options = (
+        getattr(install, "user_options", []) + CanteraOptionsMixin.user_options
+    )
 
 
 class DevelopCommand(CanteraOptionsMixin, develop):
-    user_options = (getattr(develop, "user_options", [])
-                    + CanteraOptionsMixin.user_options)
+    user_options = (
+        getattr(develop, "user_options", []) + CanteraOptionsMixin.user_options
+    )
 
 
 if (
@@ -62,19 +66,21 @@ class DevelopCommand(CanteraOptionsMixin, develop):
     or os.environ.get("FORCE_CYTHON_COMPILE", False)
 ):
     from Cython.Build import cythonize
+
     CYTHON_EXT = ".pyx"
     for p in CYTHON_BUILT_FILES:
         if p.exists():
             p.unlink()
 else:
     CYTHON_EXT = ".cpp"
 
-    def cythonize(extensions):
+    def cythonize(extensions, **kwargs):
         """Define a no-op for when we're not using Cython."""
         return extensions
 
-source_files = ["cantera/_cantera" + CYTHON_EXT]
-source_files += list(map(str, CT_SRC.glob("**/*.cpp")))
+
+ct_sources = list(map(str, CT_SRC.glob("**/*.cpp")))
+py_sources = list(map(str, PY_SRC.glob(f"*{CYTHON_EXT}")))
 sundials_sources = list(map(str, EXT_SRC.glob("sundials/**/*.c")))
 yaml_cpp_sources = list(map(str, EXT_SRC.glob("yaml-cpp/**/*.cpp")))
 fmt_sources = list(map(str, EXT_SRC.glob("fmt/*.cc")))
@@ -83,7 +89,8 @@ def cythonize(extensions):
     str(CT_INCLUDE),
     str(CT_INCLUDE / "cantera" / "ext"),
     str(CT_SRC),
-    numpy.get_include()
+    "cantera",
+    numpy.get_include(),
 ]
 
 if "BOOST_INCLUDE" in os.environ:
@@ -94,8 +101,12 @@ def cythonize(extensions):
 
 def configure_build():
     boost_version = ""
-    boost_locs = (os.environ.get("BOOST_INCLUDE", None), BOOST_INCLUDE, "/usr/include",
-                  "/usr/local/include")
+    boost_locs = (
+        os.environ.get("BOOST_INCLUDE", None),
+        BOOST_INCLUDE,
+        "/usr/include",
+        "/usr/local/include",
+    )
     for boost_dir in boost_locs:
         if boost_dir is None:
             continue
@@ -111,8 +122,6 @@ def configure_build():
             boost_version = boost_lib_version.group(1)
             break
 
-    config_h = {}
-
     if not boost_version:
         raise ValueError(
             "Could not find Boost headers. Please set an environment variable called "
@@ -125,24 +134,22 @@ def configure_build():
             f"Could not convert Boost minor version to integer: '{boost_version}'"
         ) from None
     if boost_minor_version < 61:
-        raise ValueError(
-            "Cantera requires Boost version 1.61 or newer."
-        )
+        raise ValueError("Cantera requires Boost version 1.61 or newer.")
 
     if sys.platform != "win32":
         extra_compile_flags = ["-std=c++17", "-g0"]
         sundials_configh = {
             "SUNDIALS_USE_GENERIC_MATH": "#define SUNDIALS_USE_GENERIC_MATH 1",
-            "SUNDIALS_BLAS_LAPACK": "/* #undef SUNDIALS_BLAS_LAPACK */"
+            "SUNDIALS_BLAS_LAPACK": "/* #undef SUNDIALS_BLAS_LAPACK */",
         }
         sundials_cflags = ["-w"]
         sundials_macros = []
     else:
-        extra_compile_flags = []
+        extra_compile_flags = ["/EHsc", "/std:c++17"]
         sundials_macros = [("_CRT_SECURE_NO_WARNINGS", None)]
         sundials_configh = {
             "SUNDIALS_USE_GENERIC_MATH": "/* #undef SUNDIALS_USE_GENERIC_MATH */",
-            "SUNDIALS_BLAS_LAPACK": "/* #undef SUNDIALS_BLAS_LAPACK */"
+            "SUNDIALS_BLAS_LAPACK": "/* #undef SUNDIALS_BLAS_LAPACK */",
         }
         sundials_cflags = []
 
@@ -152,10 +159,6 @@ def configure_build():
     shutil.copy2(sun_config_h, EXT_SRC / "sundials" / "sundials")
     shutil.copy2(sun_config_h, CT_INCLUDE / "cantera" / "ext" / "sundials")
 
-    config_h_in = Path("config.h.in").read_text()
-    ct_config_h = Path("include") / "cantera" / "base" / "config.h"
-    ct_config_h.write_text(config_h_in.format_map(config_h))
-
     return extra_compile_flags, sundials_cflags, sundials_macros
 
 
@@ -166,31 +169,37 @@ def configure_build():
     sundials_cflags = []
     sundials_macros = []
 
-extensions = cythonize([
-    Extension(
-        "cantera._cantera",
-        source_files,
-        include_dirs=include_dirs,
-        extra_compile_args=extra_compile_flags,
-        language="c++",
-    ),
-])
-
 
 def lib_def(sources, cflags, include_dirs, macros):
     """Convenience factory to create the dictionary for a Setuptools library build."""
-    return dict(sources=sources, cflags=cflags, include_dirs=include_dirs,
-                macros=macros)
+    return dict(
+        sources=sources, cflags=cflags, include_dirs=include_dirs, macros=macros
+    )
 
 
 sundials_inc_dir = include_dirs + [str(EXT_SRC / "sundials" / "sundials")]
 libraries = [
-    ("sundials", lib_def(sundials_sources, sundials_cflags, sundials_inc_dir,
-                         sundials_macros)),
+    (
+        "sundials",
+        lib_def(sundials_sources, sundials_cflags, sundials_inc_dir, sundials_macros),
+    ),
     ("yaml-cpp", lib_def(yaml_cpp_sources, extra_compile_flags, include_dirs, [])),
     ("fmtlib", lib_def(fmt_sources, extra_compile_flags, include_dirs, [])),
 ]
 
+extensions = cythonize(
+    [
+        Extension(
+            name=f"cantera._cantera",
+            sources=py_sources + ct_sources,
+            include_dirs=include_dirs,
+            extra_compile_args=extra_compile_flags,
+            language="c++",
+        )
+    ],
+    compiler_directives={"binding": True, "language_level": 3},
+)
+
 setup(
     ext_modules=extensions,
     libraries=libraries,

test/python/utilities.py

@@ -16,7 +16,7 @@
 slow_test = unittest.skipIf(environ.get("CT_SKIP_SLOW", "0") == "1", "slow test")
 
 TEST_DATA_PATH = Path(__file__).parents[1] / "data"
-CANTERA_DATA_PATH = Path(__file__).parents[2] / "data"
+CANTERA_DATA_PATH = Path(cantera.__file__).parent / "data"
 
 cantera.add_directory(TEST_DATA_PATH)
 cantera.add_directory(CANTERA_DATA_PATH)