Skip to content
Fetching contributors…
Cannot retrieve contributors at this time
119 lines (107 sloc) 5.06 KB
# coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.
import glob
import os
from io import open
import sys
from setuptools import setup, find_packages, Extension
try:
from numpy.distutils.misc_util import get_numpy_include_dirs
except ImportError:
print("numpy.distutils.misc_util cannot be imported. Please install numpy"
"first before install pymatgen...")
sys.exit(-1)
SETUP_PTH = os.path.dirname(os.path.abspath(__file__))
def get_spglib_ext():
"""
Set up spglib extension.
"""
spglibs = glob.glob(os.path.join(SETUP_PTH, "dependencies", "spglib*"))
if len(spglibs) != 1:
raise ValueError("Incorrect number of spglib found in dependencies. "
"Expected 1, got %d" % len(spglibs))
spglibdir = spglibs[0]
# set rest of spglib
spgsrcdir = os.path.join(spglibdir, "src")
include_dirs = [spgsrcdir]
sources = glob.glob(os.path.join(spgsrcdir, "*.c"))
c_opt = [] if sys.version_info.major < 3 else [
"-Wno-error=declaration-after-statement"]
return Extension(
"pymatgen._spglib",
include_dirs=include_dirs + get_numpy_include_dirs(),
sources=[os.path.join(spglibdir, "_spglib.c")] + sources,
extra_compile_args=c_opt)
with open(os.path.join(SETUP_PTH, "README.rst")) as f:
long_desc = f.read()
ind = long_desc.find("\n")
long_desc = long_desc[ind + 1:]
setup(
name="pymatgen",
packages=find_packages(),
version="3.5.2",
install_requires=["numpy>=1.9", "six", "atomicfile", "requests",
"pybtex", "pyyaml", "monty>=0.7.0", "scipy>=0.14",
"tabulate", "enum34"],
extras_require={"plotting": ["matplotlib>=1.1", "prettyplotlib"],
"pourbaix diagrams, bandstructure": ["pyhull>=1.5.3"],
"ase_adaptor": ["ase>=3.3"],
"vis": ["vtk>=6.0.0"],
"abinit": ["pydispatcher>=2.0.3", "apscheduler==2.1.0"],
"chemenv": ["unittest2"]},
package_data={"pymatgen.core": ["*.json"],
"pymatgen.analysis": ["*.yaml", "*.csv"],
"pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files": ["*.txt",
"*.json"],
"pymatgen.analysis.chemenv.coordination_environments.strategy_files": ["*.json"],
"pymatgen.io.vasp": ["*.yaml"],
"pymatgen.io.feff": ["*.yaml"],
"pymatgen.symmetry": ["*.yaml"],
"pymatgen.entries": ["*.yaml"],
"pymatgen.structure_prediction": ["data/*.json"],
"pymatgen.vis": ["ElementColorSchemes.yaml"],
"pymatgen.command_line": ["OxideTersoffPotentials"],
"pymatgen.analysis.defects": ["*.json"],
"pymatgen.analysis.diffraction": ["*.json"],
"pymatgen.util": ["structures/*.json"]},
author="Pymatgen Development Team",
author_email="pymatgen@googlegroups.com",
maintainer="Shyue Ping Ong",
maintainer_email="ongsp@eng.ucsd.edu",
url="http://www.pymatgen.org",
license="MIT",
description="Python Materials Genomics is a robust materials "
"analysis code that defines core object representations for "
"structures and molecules with support for many electronic "
"structure codes. It is currently the core analysis code "
"powering the Materials Project "
"(https://www.materialsproject.org).",
long_description=long_desc,
keywords=["VASP", "gaussian", "ABINIT", "nwchem", "materials", "project",
"electronic", "structure", "analysis", "phase", "diagrams"],
classifiers=[
"Programming Language :: Python :: 2",
"Programming Language :: Python :: 2.7",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.3",
"Programming Language :: Python :: 3.4",
"Programming Language :: Python :: 3.5",
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
"Topic :: Scientific/Engineering :: Information Analysis",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Software Development :: Libraries :: Python Modules"
],
ext_modules=[get_spglib_ext(),
Extension("pymatgen.optimization.linear_assignment",
["pymatgen/optimization/linear_assignment.c"],
include_dirs=get_numpy_include_dirs()),
Extension("pymatgen.util.coord_utils_cython",
["pymatgen/util/coord_utils_cython.c"],
include_dirs=get_numpy_include_dirs())],
scripts=glob.glob(os.path.join(SETUP_PTH, "scripts", "*"))
)
Something went wrong with that request. Please try again.