setup.py

import sys
import os


def return_major_minor_python():
    return str(sys.version_info[0])+"."+str(sys.version_info[1])


def check_python_version():
    if sys.version_info[0] >= 3 and sys.version_info[1] >= 5:
       return True 
    return False

def return_include_dir():
    from distutils.util import get_platform    
    return get_platform()+'-'+return_major_minor_python()

def setup_tort_ext(args,parent_package='',top_path=''):
    from numpy.distutils.misc_util import Configuration
    from os.path import join

    config = Configuration('',parent_package,top_path)


    tort_src = [join('crystal_torture/','tort.f90')]

    config.add_library('_tort', sources=tort_src,
                           extra_f90_compile_args = args["compile_args"],
                           extra_link_args=args["link_args"])

    sources = [join('crystal_torture','f90wrap_tort.f90')]
    
    config.add_extension(name='_tort',
                          sources=sources,
                          extra_f90_compile_args = args["compile_args"],
                          extra_link_args=args["link_args"],
                          libraries=['_tort'],
                          include_dirs=['build/temp.' + return_include_dir()])

    dist_src = [join('crystal_torture/','dist.f90')]
    config.add_extension(name='dist',
                          sources=dist_src,
                          extra_f90_compile_args = args["compile_args"],
                          extra_link_args=args["link_args"])

    return config


def check_f2py_compiler():
    from numpy.distutils.fcompiler import get_default_fcompiler, CompilerNotFound
    from numpy.distutils.fcompiler import CompilerNotFound
    f2py_compiler = get_default_fcompiler()
    
    if f2py_compiler == None:
        raise CompilerNotFound('You don\'t have a Fortran compiler installed. Please install one and try again')
        sys.exit()
        

    if 'gnu' not in f2py_compiler:
        print(' GNU compiler not installed. Checking f2py compiler - this is UNTESTED' )
        print(' Speculatively setting flags - if compile fails, or OpenMP doesn\'t work install gfortran and retry')

    if 'gnu' in f2py_compiler:
        print('Found gnu compiler. Setting OpenMP flag to \'-fopenmp\'')
        compile_args = ['-fopenmp', '-lgomp', '-O3']
        link_args = ['-lgomp']
    elif f2py_compiler =='intel':
        print('Found intel compiler. Setting OpenMP flag to \'-openmp\'')
        compile_args = ['-qopenmp', '-O3']
        link_args = []
    elif f2py_compiler == 'intelem':
        print('Found intel compiler. Setting OpenMP flag to \'-openmp\'')
        compile_args = ['-qopenmp', '-O3']
        link_args = []
    elif 'pg' in f2py_comopiler:
        print('Found portland compiler. Setting OpenMP flag to \'-mp\'')
        compile_args = ['-mp', '-O3']
        link_args = []
    elif 'nag' in f2py_compiler:
        print('Found NAG compiler. Setting OpenMP flag to \'-openmp\'')
        compile_args = ['-openmp', '-O3']
        link_args = []
    else:   
        print('Not sure what compiler f2py uses. Speculatively setting OpenMP flag to \'-openmp\'')
        compile_args = ['-openmp', '-O3']
        link_args = [] 

    args = {'link_args':link_args,'compile_args':compile_args}

    return args



def install_dependencies():
    if '--user' in sys.argv:
        cmd = ['pip install -r requirements.txt --user']
    else:
        cmd = ['pip install -r requirements.txt']
    subprocess.call(cmd, shell=True)

def install_numpy():
    if '--user' in sys.argv:
        cmd = ['pip install numpy --user']
    else:
        cmd = ['pip install numpy']
    subprocess.call(cmd, shell=True)

def install_f90wrap():
    cmd = ['git clone https://github.com/jameskermode/f90wrap']
    subprocess.call(cmd, shell=True)
    if '--user' in sys.argv:
        cmd = ['pip install ./f90wrap --user']
    else:
        cmd = ['pip install ./f90wrap']
    subprocess.call(cmd, shell=True)

    #pip install ./f90wrap
def build_f90_src_for_tests():
    os.chdir('crystal_torture/')
    subprocess.call('pwd', shell=True)
    subprocess.call('ls', shell=True)
    subprocess.call('./build_tort.sh', shell=True)
    os.chdir('../')


def read(fname):
    return open(os.path.join(os.path.dirname(__file__), fname)).read()

if __name__ == '__main__':
    import subprocess
#    from setuptools import setup
    try:
        assert(check_python_version() )
    except AssertionError:
        sys.exit("Exiting: Please use python version > 3.5")
    install_numpy()
    install_f90wrap()
    from numpy.distutils.core import setup
    install_dependencies()
    build_f90_src_for_tests()

    exec(open('crystal_torture/version.py').read())
    
    args = check_f2py_compiler()
    this_directory = os.path.abspath(os.path.dirname(__file__))

    with open(os.path.join(this_directory, 'README.rst')) as f:
        long_description = f.read()

    config = {'name':'CrystalTorture',
              'version':__version__,
              'description':'A Crystal Tortuosity Module',
              'long_description': long_description,
              'long_description_content_type':"text/x-rst",
              'author':'Conn O\'Rourke',
     'author_email':'conn.orourke@gmail.com',
     'url':'https://github.com/connorourke/crystal_torture',
     'python_requires':'>=3.7',
     'packages':['crystal_torture'],
     'package_dir':{'crystal_torture':'crystal_torture'},
     'package_data':{'crystal_torture':['*so','*tort*','*dist*','*o*']},
     'include_package_data':True,
     'license': 'MIT',
     'install_requires': ['ddt',
                          'coverage',
                          'numpy',
                          'pymatgen>=2022.0.0'
                          ]
                         # 'f90wrap' - needs to be installed from repo for bug fix until pypi updated
}

    config_tort = setup_tort_ext(args,parent_package='crystal_torture',top_path='')
    config2 = dict(config,**config_tort.todict())
    setup(**config2)