Merge pull request #30 from briling/improve-install

Improve install

requirements.txt

@@ -2,16 +2,14 @@ attrs==21.4.0
 certifi==2021.10.8
 h5py==3.6.0
 iniconfig==1.1.1
-mkl-fft==1.3.1
-mkl-service==2.4.0
 packaging==21.3
 pluggy==1.0.0
 py==1.11.0
 pyparsing==3.0.6
 pyscf==2.0.1
 pytest==6.2.5
 numpy===1.22.3
-scipy==1.7.3
+scipy==1.10
 toml==0.10.2
 scikit-learn==0.24.2
 ase==3.22

setup.py

@@ -1,18 +1,61 @@
 from setuptools import setup, find_packages, Extension
+import subprocess
+import os, tempfile, shutil
 
-setup(
-    name='qstack',
-    version='0.0.0',
-    description='Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning',
-    url='https://github.com/lcmd-epfl/Q-stack',
-    install_requires=[],
-    packages=find_packages(),
-    ext_modules=[Extension('manh',
-                           ['qstack/regression/lib/manh.c'],
-                           extra_compile_args=['-fopenmp', '-std=gnu11'],
-                           extra_link_args=['-lgomp'])
-                ],
-    include_package_data=True,
-    package_data={'': ['spahm/rho/basis_opt/*.bas']},
-)
+VERSION="0.0.1"
 
+def get_git_version_hash():
+    """Get tag/hash of the latest commit.
+    Thanks to https://gist.github.com/nloadholtes/07a1716a89b53119021592a1d2b56db8"""
+    try:
+        p = subprocess.Popen(["git", "describe", "--tags", "--dirty", "--always"], stdout=subprocess.PIPE)
+    except EnvironmentError:
+        return VERSION + "+unknown"
+    version = p.communicate()[0]
+    print(version)
+    return VERSION+'+'+version.strip().decode()
+
+
+def check_for_openmp():
+    """Check if there is OpenMP available
+    Thanks to https://stackoverflow.com/questions/16549893/programatically-testing-for-openmp-support-from-a-python-setup-script"""
+    omp_test = 'void main() { }'
+    tmpdir = tempfile.mkdtemp()
+    curdir = os.getcwd()
+    os.chdir(tmpdir)
+    filename = r'test.c'
+    with open(filename, 'w') as file:
+        file.write(omp_test)
+    with open(os.devnull, 'w') as fnull:
+        result = subprocess.call(['cc', '-fopenmp', '-lgomp', filename], stdout=fnull, stderr=fnull)
+    os.chdir(curdir)
+    shutil.rmtree(tmpdir)
+    return not result
+
+
+def get_requirements():
+    fname = f"{os.path.dirname(os.path.realpath(__file__))}/requirements.txt"
+    with open(fname) as f:
+        install_requires = f.read().splitlines()
+    return install_requires
+
+
+if __name__ == '__main__':
+    openmp_enabled = check_for_openmp()
+
+    setup(
+        name='qstack',
+        version=get_git_version_hash(),
+        description='Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning',
+        url='https://github.com/lcmd-epfl/Q-stack',
+        python_requires='==3.9.*',
+        install_requires=get_requirements(),
+        packages=setuptools.find_packages(exclude=['tests', 'examples']),
+        ext_modules=[Extension('qstack.regression.lib.manh',
+                               ['qstack/regression/lib/manh.c'],
+                               extra_compile_args=['-fopenmp', '-std=gnu11'] if openmp_enabled else ['-std=gnu11'],
+                               extra_link_args=['-lgomp'] if openmp_enabled else [])
+                    ],
+        include_package_data=True,
+        package_data={'': ['regression/lib/manh.c', 'spahm/rho/basis_opt/*.bas']},
+    )