diffpy.srreal/setup.py at main · diffpy/diffpy.srreal · GitHub

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#!/usr/bin/env python

"""diffpy.srreal - calculators for PDF, bond valence sum, and other
quantities based on atom pair interaction.

Packages: diffpy.srreal
"""

importglob
importos
importsys
fromctypes.utilimportfind_library
frompathlibimportPath

importnumpy
fromsetuptoolsimportExtension, setup


defget_boost_libraries():
major, minor=sys.version_info[:2]
candidates= [
f"boost_python{major}{minor}",
f"boost_python{major}",
"boost_python",
 ]

conda_prefix=os.environ.get("CONDA_PREFIX")
ifconda_prefix:
libdir=os.path.join(conda_prefix, "lib")
fornameincandidates:
so=f"lib{name}.so"
ifos.path.isfile(os.path.join(libdir, so)):
return [name]

# fallback to ldconfig
fornameincandidates:
found=find_library(name)
iffound:
return [name]
raiseRuntimeError("Cannot find a suitable Boost.Python library.")


defget_boost_config():
boost_path=os.environ.get("BOOST_PATH", "")
ifboost_path:
inc=Path(boost_path) /"include"
lib=Path(boost_path) /"lib"
else:
conda_prefix=os.environ.get("CONDA_PREFIX")
ifnotconda_prefix:
raiseEnvironmentError(
"Neither BOOST_PATH nor CONDA_PREFIX are set. "
"Please install Boost or set BOOST_PATH."
 )
ifos.name=="nt":
inc=Path(conda_prefix) /"Library"/"include"
lib=Path(conda_prefix) /"Library"/"lib"
else:
inc=Path(conda_prefix) /"include"
lib=Path(conda_prefix) /"lib"
return {"include_dirs": [str(inc)], "library_dirs": [str(lib)]}


defget_objcryst_libraries():
conda_prefix=os.environ.get("CONDA_PREFIX")
ifnotconda_prefix:
raiseEnvironmentError(
"CONDA_PREFIX is not set. "
"Please install ObjCryst using conda and activate the environment."
 )
ifos.name=="nt":
libdir=Path(conda_prefix) /"Library"/"lib"
else:
libdir=Path(conda_prefix) /"lib"

libs= []
forfninos.listdir(libdir):
stem=Path(fn).stem
if"objcryst"notinstem.lower():
continue
# strip a leading "lib"
# so that setuptools does -lObjCryst, not -llibObjCryst
ifos.name!="nt"andstem.startswith("lib"):
stem=stem[3:]
libs.append(stem)

ifnotlibs:
raiseRuntimeError(f"No ObjCryst libraries found in {libdir}")
returnlibs


ifos.name=="nt":
compile_args= ["/std:c++14"]
macros= [("_USE_MATH_DEFINES", None)]
extra_link_args= ["/FORCE:MULTIPLE"]
else:
compile_args= ["-std=c++11"]
macros= []
extra_link_args= []

boost_cfg=get_boost_config()
objcryst_libs=get_objcryst_libraries()

ext_kws= {
"libraries": ["diffpy"] +get_boost_libraries() +objcryst_libs,
"extra_compile_args": compile_args,
"extra_link_args": extra_link_args,
"include_dirs": [numpy.get_include()] +boost_cfg["include_dirs"],
"library_dirs": boost_cfg["library_dirs"],
# "runtime_library_dirs": boost_cfg["library_dirs"],
"define_macros": macros,
}


defcreate_extensions():
"Initialize Extension objects for the setup function."
ext=Extension(
"diffpy.srreal.srreal_ext",
glob.glob("src/extensions/*.cpp"),
**ext_kws,
 )
return [ext]


# Extensions not included in pyproject.toml
defext_modules():
ifset(sys.argv) & {"build_ext", "bdist_wheel", "install"}:
returncreate_extensions()
return []


if__name__=="__main__":
setup(ext_modules=ext_modules())