forked from materialsproject/pymatgen
/
setup.py
94 lines (86 loc) · 4.24 KB
/
setup.py
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# 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__))
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="3.7.1",
install_requires=["numpy>=1.9", "six", "atomicfile", "requests",
"pybtex", "pyyaml", "monty>=0.7.0", "scipy>=0.14",
"tabulate", "enum34", "spglib"],
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=[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", "*"))
)