Added working setup.py.

src/setup.py

@@ -0,0 +1,134 @@
+"""
+The original code was taken from Pybind11's CMake Example: https://github.com/pybind/cmake_example.git
+"""
+import os
+import re
+import subprocess
+import sys
+
+from setuptools import Extension, setup
+from setuptools.command.build_ext import build_ext
+
+# Convert distutils Windows platform specifiers to CMake -A arguments
+PLAT_TO_CMAKE = {
+    "win32": "Win32",
+    "win-amd64": "x64",
+    "win-arm32": "ARM",
+    "win-arm64": "ARM64",
+}
+
+
+# A CMakeExtension needs a sourcedir instead of a file list.
+# The name must be the _single_ output extension from the CMake build.
+# If you need multiple extensions, see scikit-build.
+class CMakeExtension(Extension):
+    def __init__(self, name, sourcedir=""):
+        Extension.__init__(self, name, sources=[])
+        self.sourcedir = os.path.abspath(sourcedir)
+
+
+class CMakeBuild(build_ext):
+    def build_extension(self, ext):
+        extdir = os.path.abspath(os.path.dirname(self.get_ext_fullpath(ext.name)))
+
+        # required for auto-detection & inclusion of auxiliary "native" libs
+        if not extdir.endswith(os.path.sep):
+            extdir += os.path.sep
+
+        debug = int(os.environ.get("DEBUG", 0)) if self.debug is None else self.debug
+        cfg = "Debug" if debug else "Release"
+
+        # CMake lets you override the generator - we need to check this.
+        # Can be set with Conda-Build, for example.
+        cmake_generator = os.environ.get("CMAKE_GENERATOR", "")
+
+        # Set Python_EXECUTABLE instead if you use PYBIND11_FINDPYTHON
+        # EXAMPLE_VERSION_INFO shows you how to pass a value into the C++ code
+        # from Python.
+        cmake_args = [
+            f"-DCMAKE_LIBRARY_OUTPUT_DIRECTORY={extdir}",
+            f"-DPYTHON_EXECUTABLE={sys.executable}",
+            f"-DCMAKE_BUILD_TYPE={cfg}",  # not used on MSVC, but no harm
+            "-DBUILD_PYTHON=true"
+        ]
+        build_args = []
+        # Adding CMake arguments set as environment variable
+        # (needed e.g. to build for ARM OSx on conda-forge)
+        if "CMAKE_ARGS" in os.environ:
+            cmake_args += [item for item in os.environ["CMAKE_ARGS"].split(" ") if item]
+
+        # In this example, we pass in the version to C++. You might not need to.
+        cmake_args += [f"-DEXAMPLE_VERSION_INFO={self.distribution.get_version()}"]
+
+        if self.compiler.compiler_type != "msvc":
+            # Using Ninja-build since it a) is available as a wheel and b)
+            # multithreads automatically. MSVC would require all variables be
+            # exported for Ninja to pick it up, which is a little tricky to do.
+            # Users can override the generator with CMAKE_GENERATOR in CMake
+            # 3.15+.
+            if not cmake_generator:
+                try:
+                    import ninja  # noqa: F401
+
+                    cmake_args += ["-GNinja"]
+                except ImportError:
+                    pass
+
+        else:
+
+            # Single config generators are handled "normally"
+            single_config = any(x in cmake_generator for x in {"NMake", "Ninja"})
+
+            # CMake allows an arch-in-generator style for backward compatibility
+            contains_arch = any(x in cmake_generator for x in {"ARM", "Win64"})
+
+            # Specify the arch if using MSVC generator, but only if it doesn't
+            # contain a backward-compatibility arch spec already in the
+            # generator name.
+            if not single_config and not contains_arch:
+                cmake_args += ["-A", PLAT_TO_CMAKE[self.plat_name]]
+
+            # Multi-config generators have a different way to specify configs
+            if not single_config:
+                cmake_args += [
+                    f"-DCMAKE_LIBRARY_OUTPUT_DIRECTORY_{cfg.upper()}={extdir}"
+                ]
+                build_args += ["--config", cfg]
+
+        if sys.platform.startswith("darwin"):
+            # Cross-compile support for macOS - respect ARCHFLAGS if set
+            archs = re.findall(r"-arch (\S+)", os.environ.get("ARCHFLAGS", ""))
+            if archs:
+                cmake_args += ["-DCMAKE_OSX_ARCHITECTURES={}".format(";".join(archs))]
+
+        # Set CMAKE_BUILD_PARALLEL_LEVEL to control the parallel build level
+        # across all generators.
+        if "CMAKE_BUILD_PARALLEL_LEVEL" not in os.environ:
+            # self.parallel is a Python 3 only way to set parallel jobs by hand
+            # using -j in the build_ext call, not supported by pip or PyPA-build.
+            if hasattr(self, "parallel") and self.parallel:
+                # CMake 3.12+ only.
+                build_args += [f"-j{self.parallel}"]
+
+        build_temp = os.path.join(self.build_temp, ext.name)
+        if not os.path.exists(build_temp):
+            os.makedirs(build_temp)
+
+        subprocess.check_call(["cmake", ext.sourcedir] + cmake_args, cwd=build_temp)
+        subprocess.check_call(["cmake", "--build", "."] + build_args, cwd=build_temp)
+
+
+# The information here can also be placed in setup.cfg - better separation of
+# logic and declaration, and simpler if you include description/version in a file.
+setup(
+    name="pymcx",
+    version="0.0.1",
+    author="Matin Raayai Ardakani, Qianqian Fang",
+    author_email="q.fang@neu.edu",
+    description="Python bindings for Monte Carlo eXtreme",
+    long_description="",
+    ext_modules=[CMakeExtension("pymcx")],
+    cmdclass={"build_ext": CMakeBuild},
+    zip_safe=False,
+    python_requires=">=3.6",
+)