Allow disutils to detect implementation of linear algebra

setup.py

@@ -1,91 +1,107 @@
+#!/usr/bin/env python
 from numpy.distutils.core import setup, Extension
+from numpy.distutils.system_info import get_info
 import sys
 
-symph_ext = Extension(name = "symph",
-                      sources = ["FModules/symdynph_gq_new.f90", "FModules/symm_base.f90", 
-                                 "FModules/sgam_ph.f90", "FModules/invmat.f90", "FModules/set_asr.f90",
-                                 "FModules/error_handler.f90", "FModules/io_global.f90",
-                                 "FModules/flush_unit.f90", "FModules/symvector.f90",
-                                 "FModules/fc_supercell_from_dyn.f90",
-                                 "FModules/set_tau.f90", "FModules/cryst_to_car.f90",
-                                 "FModules/recips.f90", "FModules/q2qstar_out.f90",
-                                 "FModules/rotate_and_add_dyn.f90", "FModules/trntnsc.f90",
-                                 "FModules/star_q.f90", "FModules/eqvect.f90",
-                                 "FModules/symm_matrix.f90", "FModules/from_matdyn.f90",
-                                 "FModules/interp.f90", "FModules/q_gen.f90", "FModules/smallgq.f90",
-                                 "FModules/symmetry_high_rank.f90", 
-                                 "FModules/unwrap_tensors.f90",
-                                 "FModules/get_latvec.f90",
-                                 "FModules/contract_two_phonon_propagator.f90",
-                                 "FModules/get_q_grid_fast.f90",
-                                 "FModules/kind.f90",
-                                 "FModules/constants.f90",
-                                 "FModules/eff_charge_interp.f90",
-                                 "FModules/get_translations.f90",
-                                 "FModules/get_equivalent_atoms.f90"],
-                      libraries= ["lapack", "blas"],
-                      extra_f90_compile_args = ["-cpp"]
-                      )
+# Automatically detect optimized BLAS/LAPACK
+lapack_opt = get_info('lapack_opt')
 
+# Fortran extension: symph
+symph_ext = Extension(
+    name="symph",
+    sources=[
+        "FModules/symdynph_gq_new.f90", "FModules/symm_base.f90", 
+        "FModules/sgam_ph.f90", "FModules/invmat.f90", "FModules/set_asr.f90",
+        "FModules/error_handler.f90", "FModules/io_global.f90",
+        "FModules/flush_unit.f90", "FModules/symvector.f90",
+        "FModules/fc_supercell_from_dyn.f90", "FModules/set_tau.f90",
+        "FModules/cryst_to_car.f90", "FModules/recips.f90",
+        "FModules/q2qstar_out.f90", "FModules/rotate_and_add_dyn.f90",
+        "FModules/trntnsc.f90", "FModules/star_q.f90", "FModules/eqvect.f90",
+        "FModules/symm_matrix.f90", "FModules/from_matdyn.f90",
+        "FModules/interp.f90", "FModules/q_gen.f90", "FModules/smallgq.f90",
+        "FModules/symmetry_high_rank.f90", "FModules/unwrap_tensors.f90",
+        "FModules/get_latvec.f90", "FModules/contract_two_phonon_propagator.f90",
+        "FModules/get_q_grid_fast.f90", "FModules/kind.f90",
+        "FModules/constants.f90", "FModules/eff_charge_interp.f90",
+        "FModules/get_translations.f90", "FModules/get_equivalent_atoms.f90"
+    ],
+    extra_f90_compile_args=["-cpp"],
+    **lapack_opt
+)
 
-secondorder_ext = Extension(name = "secondorder",
-                      sources = ["FModules/second_order_centering.f90",
-                                 "FModules/second_order_ASR.f90"],
-                      libraries= ["lapack", "blas"],
-                      extra_f90_compile_args = ["-cpp"]
-                      )
+# Fortran extension: secondorder
+secondorder_ext = Extension(
+    name="secondorder",
+    sources=[
+        "FModules/second_order_centering.f90",
+        "FModules/second_order_ASR.f90"
+    ],
+    extra_f90_compile_args=["-cpp"],
+    **lapack_opt
+)
 
+# Fortran extension: thirdorder
+thirdorder_ext = Extension(
+    name="thirdorder",
+    sources=[
+        "FModules/third_order_centering.f90",
+        "FModules/third_order_ASR.f90",
+        "FModules/third_order_interpol.f90",
+        "FModules/third_order_dynbubble.f90"
+    ],
+    extra_f90_compile_args=["-cpp"],
+    **lapack_opt
+)
 
-thirdorder_ext = Extension(name = "thirdorder",
-                      sources = ["FModules/third_order_centering.f90",
-                                 "FModules/third_order_ASR.f90",
-                                 "FModules/third_order_interpol.f90",
-                                 "FModules/third_order_dynbubble.f90"],
-                      libraries= ["lapack", "blas"],
-                      extra_f90_compile_args = ["-cpp"]
-                      )
+# Fortran extension: thermal_conductivity
+cond_ext = Extension(
+    name="thermal_conductivity",
+    sources=[
+        "FModules/get_scattering_q_grid.f90",
+        "FModules/third_order_cond.f90",
+        "FModules/third_order_cond_centering.f90",
+        "FModules/get_lf.f90"
+    ],
+    extra_f90_compile_args=["-cpp", "-O2", "-fopenmp", "-lgomp"],
+    extra_link_args=["-fopenmp"],
+    **lapack_opt
+)
 
-cond_ext = Extension(name = "thermal_conductivity",
-                      sources = ["FModules/get_scattering_q_grid.f90",
-                                 "FModules/third_order_cond.f90",
-                                 "FModules/third_order_cond_centering.f90",
-                                 "FModules/get_lf.f90"],
-                      libraries= ["lapack", "blas"],
-                      #extra_f90_compile_args = ["-cpp", "-fcheck=all", "-fopenmp", "-lgomp"],
-                      extra_f90_compile_args = ["-cpp", "-O2", "-fopenmp", "-lgomp"],
-                      extra_link_args = ["-fopenmp"]
-                      )
-
-
-
-# The C module extension actually depeds on the python version
+# C extension: cc_linalg
 WRAPPER = "CModules/wrapper3.c"
 if sys.version_info[0] < 3:
-    print("Running python2, changing the C wrapper")
     WRAPPER = "CModules/wrapper.c"
-
-cc_modules_ext = Extension(name = "cc_linalg",
-                      sources = ["CModules/LinAlg.c", WRAPPER]
-                      )
-
-
 
+cc_modules_ext = Extension(
+    name="cc_linalg",
+    sources=["CModules/LinAlg.c", WRAPPER]
+)
 
-setup( name = "CellConstructor",
-       version = "1.5.0",
-       description = "Python utilities that is interfaced with ASE for atomic crystal analysis",
-       author = "Lorenzo Monacelli",
-       url = "https://github.com/mesonepigreco/CellConstructor",
-       packages = ["cellconstructor"],
-       package_dir = {"cellconstructor": "cellconstructor"},
-       package_data = {"cellconstructor": ["SymData/*.dat"]},
-       setup_requires = ["numpy", "ase", "scipy"],
-       license = "MIT",
-       include_package_data = True,
-       scripts = ["scripts/symmetrize_dynmat.py", "scripts/cellconstructor_test.py", "scripts/view_scf_atoms.py"],
-       ext_modules = [symph_ext, cc_modules_ext, thirdorder_ext, secondorder_ext, cond_ext]
-       )
+# Setup invocation
+setup(
+    name="CellConstructor",
+    version="1.5.0",
+    description="Python utilities interfaced with ASE for atomic crystal analysis",
+    author="Lorenzo Monacelli",
+    url="https://github.com/mesonepigreco/CellConstructor",
+    packages=["cellconstructor"],
+    package_dir={"cellconstructor": "cellconstructor"},
+    package_data={"cellconstructor": ["SymData/*.dat"]},
+    setup_requires=["numpy", "ase", "scipy"],
+    license="MIT",
+    include_package_data=True,
+    scripts=[
+        "scripts/symmetrize_dynmat.py", 
+        "scripts/cellconstructor_test.py", 
+        "scripts/view_scf_atoms.py"
+    ],
+    ext_modules=[
+        symph_ext,
+        cc_modules_ext,
+        thirdorder_ext,
+        secondorder_ext,
+        cond_ext
+    ]
+)
 
-def readme():
-    with open("README.md") as f:
-        return f.read()