Updated setup.py to use distutils. Now works with pip.

.gitignore

@@ -17,7 +17,10 @@ crystal_torture/ENV
 tests/STRUCTURE_FILES/UNUSED
 *coverage
 crystal_torture.egg-info*
-build*
 dist*
 MANIFEST.in
 crystal_torture-*
+build
+MANIFEST
+README.rst
+README.txt

README.md

@@ -28,6 +28,7 @@ or download directly from [GitHub](http://github.com/connorourke/crystal_torture
 
 ```
 cd crystal_torture
+pip install -r requirements.txt
 python setup.py install
 ```
 

crystal_torture/VERSION

@@ -1 +1 @@
-1.0.15
+1.0.40

docs/.gitignore

@@ -1 +0,0 @@
-build

requirements.txt

@@ -10,7 +10,6 @@ ddt==1.2.0
 decorator==4.3.0
 docutils==0.14
 entrypoints==0.2.3
-numpy==1.14.5
 f90wrap==0.1.4
 html5lib==1.0.1
 idna==2.7
@@ -35,9 +34,10 @@ mpmath==1.0.0
 nbconvert==5.3.1
 nbformat==4.4.0
 notebook==5.5.0
+numpy==1.14.5
 packaging==17.1
 palettable==3.1.1
-pandas==0.23.1
+pandas==0.20.1
 pandocfilters==1.4.2
 parso==0.3.1
 pexpect==4.6.0

setup.py

@@ -1,81 +1,135 @@
+def return_major_minor_python():
 
-import subprocess
-from distutils.core import setup, Command
-import distutils.log
-import os
-import sys
-from setuptools.command.install import install
-from setuptools.command.develop import develop
-from setuptools.command.egg_info import egg_info
+    import sys
 
+    return str(sys.version_info[0])+"."+str(sys.version_info[1])
 
-def check_compiler_gnu():
 
-    result = subprocess.check_output('gfortran --version | grep GNU',shell=True)
-    return('GNU' in str(result))
+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
+    import sys
 
-def custom_command():    
-    """Run command to compile & wrap"""
+    config = Configuration('',parent_package,top_path)
+    tort_src = [join('crystal_torture/','tort.f90')]
 
-    if check_compiler_gnu():
-        command = ['f2py -c --opt=\'-O3\' --f90flags=\'-fopenmp\' -lgomp -m dist dist.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')]
 
-        command1 = ['gfortran -c -O3 -fPIC tort.f90']
-        command2 = ['f2py-f90wrap -c --opt=\'-O3\' --f90flags=\'-fopenmp\' -lgomp -m _tort f90wrap_tort.f90 tort.o']
-
-        top_dir = os.getcwd()
-        src_dir = top_dir + '/crystal_torture'
-        os.chdir(src_dir)
-        subprocess.check_call(command1, shell=True)
-        subprocess.check_call(command2,shell=True)
-        subprocess.check_call(command,shell=True)
-        os.chdir(top_dir)
-    else:
-        sys.exit("Error: f2py is using a compiler other than gfortran. Please install gfortran.")
+    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()])
 
-class CustomInstallCommand(install):
-    def run(self):
-        install.run(self)
-        custom_command()
+    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"]])
 
-class CustomDevelopCommand(develop):
-    def run(self):
-        develop.run(self)
-        custom_command()
 
-class CustomEggInfoCommand(egg_info):
-    def run(self):
-        egg_info.run(self)
-        custom_command()
+    return config
 
 
-try:
-    from setuptools import setup
-except ImportError:
-    from distutils.core import setup
+def check_compiler_gnu():
+
+    result = subprocess.check_output('gfortran --version | grep GNU',shell=True)
+    return('GNU' in str(result))
+
+def check_f2py_compiler():
+
+    result = subprocess.check_output('f2py -c --help-fcompiler | grep -A 1 \'Fortran compilers found\' ',shell=True)
+
+    if not check_compiler_gnu():
+        print(' GNU compiler not installed. Checking f2py comompiler - this is UNTESTED' )
+        print(' Speculatively setting flags - if compile fails, or OpenMP doesn\'t work install gfortran and retry')
+
+
+    if 'GNU' in str(result):
+        print('Found gnu compiler. Setting OpenMP flag to \'-fopenmp\'')
+        compile_args = '-fopenmp -lgomp -O3'
+        link_args = '-lgomp'
+    elif 'Intel' in str(result):
+        print('Found intel compiler. Setting OpenMP flag to \'-openmp\'')
+        compile_args = '-openmp -O3'
+        link_args = ''
+    elif 'Portland' in str(result):
+        print('Found portland compiler. Setting OpenMP flag to \'-mp\'')
+        compile_args = '-mp -O3'
+        link_args = ''
+    elif 'NAG' in str(result):
+        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 read(fname):
     return open(os.path.join(os.path.dirname(__file__), fname)).read()
 
+if __name__ == '__main__':
+
+    import sys
+    import subprocess
+    import os
+
+    install_numpy()
+    install_dependencies()
+
+    from numpy.distutils.core import setup
+
+    version_file = open(os.getcwd()+'/crystal_torture/'+ 'VERSION')
+    __version__ = version_file.read().strip()
 
-version_file = open(os.getcwd()+'/crystal_torture/'+ 'VERSION')
-__version__ = version_file.read().strip()
 
+    args = check_f2py_compiler()
 
-config = {'name':'CrystalTorture',
-     'version':__version__,
-     'project_description':'A Crystal Tortuosity Module',
-     'description':'A Crystal Tortuosity Module',
-     'long_description': read('README.md'),
-     'long_description_content_type':'text/markdown',
-     'author':'Conn O\'Rourke',
+    config = {'name':'CrystalTorture',
+              'version':__version__,
+              'project_description':'A Crystal Tortuosity Module',
+              'description':'A Crystal Tortuosity Module',
+              'long_description': open('README.txt').read(),#read('README.txt'),
+              'long_description_content_type':'text/markdown',
+              'author':'Conn O\'Rourke',
      'author_email':'conn.orourke@gmail.com',
      'url':'https://github.com/connorourke/crystaltorture',
-     'python_requires':'==3.3',
+     'python_requires':'>=3.3',
      'packages':['crystal_torture'],
      'package_dir':{'crystal_torture':'crystal_torture'},
-     'package_data':{'crystal_torture':['*so','*tort*','*dist*']},
+     'package_data':{'crystal_torture':['*so','*tort*','*dist*','*o*']},
      'name': 'crystal_torture',
      'license': 'MIT',
      'install_requires': [ 'alabaster==0.7.11',
@@ -90,7 +144,6 @@ def read(fname):
                           'decorator==4.3.0',
                           'docutils==0.14',
                           'entrypoints==0.2.3',
-                          'numpy==1.14.5',
                           'f90wrap==0.1.4',
                           'html5lib==1.0.1',
                           'idna==2.7',
@@ -115,6 +168,7 @@ def read(fname):
                           'nbconvert==5.3.1',
                           'nbformat==4.4.0',
                           'notebook==5.5.0',
+                          'numpy==1.14.5',
                           'packaging==17.1',
                           'palettable==3.1.1',
                           'pandas==0.20.1',
@@ -125,7 +179,7 @@ def read(fname):
                           'prompt-toolkit==1.0.15',
                           'ptyprocess==0.6.0',
                           'PyDispatcher==2.0.5',
-                          'Pygments==2.2.0',
+                         'Pygments==2.2.0',
                           'pymatgen==2018.6.27',
                           'pyparsing==2.2.0',
                           'python-dateutil==2.7.3',
@@ -154,11 +208,9 @@ def read(fname):
                           'widgetsnbextension==3.2.1']
 }
 
+    config_tort = setup_tort_ext(args,parent_package='crystal_torture',top_path='')
+   # config_tort.add_library(name='',sources=None,include_dirs=[return_include_dir()])
+    config2 = dict(config,**config_tort.todict())#**setup_tort_ext(args,parent_package='crystal_torture',top_path='').todict())
+
+    setup(**config2)   
 
-setup(
-    cmdclass={
-        'install': CustomInstallCommand,
-        'develop': CustomDevelopCommand,
-        'egg_info': CustomEggInfoCommand,
-    },**config
-)