CellConstructor/old_setup.py at master · SSCHAcode/CellConstructor · GitHub

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#!/usr/bin/env python
from numpy.distutils.core import setup, Extension
from numpy.distutils.system_info import get_info
import sys

# 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
)

# 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
)

# 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
)

# C extension: cc_linalg
WRAPPER = "CModules/wrapper3.c"
if sys.version_info[0] < 3:
    WRAPPER = "CModules/wrapper.c"

cc_modules_ext = Extension(
    name="cc_linalg",
    sources=["CModules/LinAlg.c", WRAPPER]
)

# 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
    ]
)