MDI_Library/setup.py at master · MolSSI-MDI/MDI_Library · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
import glob
import os
import re
import shutil
import sys
import subprocess

from setuptools import setup, Extension
from setuptools.command.build_ext import build_ext
from packaging.version import Version, parse


# Get version number information
base_path = os.path.dirname(os.path.realpath(__file__))
file_path = os.path.join( base_path, 'MDI_Library', 'mdi_global.h' )
found_major_version = False
found_minor_version = False
found_patch_version = False
with open( file_path ) as mdi_file:
    line = mdi_file.readline()
    while line and ( not found_major_version or not found_minor_version or not found_patch_version ):
        print("line: " + str(line) )
        sline = line.split()
        if line.startswith( '#define MDI_MAJOR_VERSION_ ' ):
            major_version = sline[2]
            found_major_version = True
        elif line.startswith( '#define MDI_MINOR_VERSION_ ' ):
            minor_version = sline[2]
            found_minor_version = True
        elif line.startswith( '#define MDI_PATCH_VERSION_ ' ):
            patch_version = sline[2]
            found_patch_version = True
        line = mdi_file.readline()
if not found_major_version or not found_minor_version or not found_patch_version:
    raise RuntimeError("Unable to identify package version number")
mdi_version = major_version + '.' + minor_version + '.' + patch_version


class CMakeExtension(Extension):
    def __init__(self, name, source_dir=''):
        Extension.__init__(self, name, sources=[])
        self.source_dir = os.path.abspath(source_dir)


class CMakeBuild(build_ext):
    def run(self):

        # Verify that CMake >= 3.5.0 is available
        try:
            version = subprocess.check_output(['cmake', '--version'])
        except OSError:
            raise RuntimeError("CMake is required for the following extensions: " +
                               ", ".join(e.name for e in self.extensions))
        version_match = re.search(r'version\s*([\d.]+)', version.decode())
        if version_match:
            cmake_version = Version(version_match.group(1))
        else:
            raise ValueError("Unable to find version number")
        if cmake_version < parse('3.5.0'):
            raise RuntimeError("CMake >= 3.5.0 is required for the following extensions: " +
                               ", ".join(e.name for e in self.extensions))

        # Build all CMake extensions
        for ext in self.extensions:
            self.build_extension(ext)

    def build_extension(self, ext):
        build_temp = os.path.abspath(self.build_temp)
        cmake_build_dir = os.path.join(build_temp, 'cmake_build')
        install_dir = os.path.join(build_temp, 'install')

        # Set CMake arguments
        cmake_args = ['-DCMAKE_INSTALL_PREFIX=' + install_dir,
                      '-DCMAKE_INSTALL_LIBDIR=.',
                      '-DCMAKE_INSTALL_BINDIR=.',
                      '-DPython_EXECUTABLE=' + sys.executable,
                      '-Dlanguage=Python']

        # Do the CMake install
        os.makedirs(cmake_build_dir, exist_ok=True)
        subprocess.check_call(['cmake', ext.source_dir] + cmake_args,
                              cwd=cmake_build_dir)
        subprocess.check_call(['cmake', '--build', '.', '--config', 'Release'],
                              cwd=cmake_build_dir)
        subprocess.check_call(['cmake', '--install', '.', '--config', 'Release'],
                              cwd=cmake_build_dir)

        # Copy generated files (mdi_name and shared libraries) to build_lib
        build_lib_mdi = os.path.join(self.build_lib, 'mdi')
        os.makedirs(build_lib_mdi, exist_ok=True)
        for fname in ['mdi_name']:
            src = os.path.join(install_dir, fname)
            if os.path.exists(src):
                shutil.copy2(src, build_lib_mdi)
        for src in glob.glob(os.path.join(install_dir, 'libmdi*')):
            shutil.copy2(src, build_lib_mdi)
        for src in glob.glob(os.path.join(install_dir, 'mdi.dll')):
            shutil.copy2(src, build_lib_mdi)


setup(
    name='pymdi',
    version=mdi_version,
    packages=['mdi'],
    package_dir={'mdi': 'MDI_Library'},
    package_data={'mdi': ['mdi_name', 'libmdi*', 'mdi.dll', '__init__.py', 'mdi.py']},
    ext_modules=[CMakeExtension('mdi')],
    cmdclass=dict(build_ext=CMakeBuild),
    )