setup.py

# coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.

import sys
import platform

from setuptools import setup, find_packages, Extension
from setuptools.command.build_ext import build_ext as _build_ext


class build_ext(_build_ext):
    def finalize_options(self):
        _build_ext.finalize_options(self)
        # Prevent numpy from thinking it is still in its setup process:
        if sys.version_info[0] >= 3:
            import builtins
            if hasattr(builtins, '__NUMPY_SETUP__'):
                del builtins.__NUMPY_SETUP__
            import importlib
            import numpy
            importlib.reload(numpy)
        else:
            import __builtin__
            if hasattr(__builtin__, '__NUMPY_SETUP__'):
                del __builtin__.__NUMPY_SETUP__
            import imp
            import numpy
            imp.reload(numpy)

        self.include_dirs.append(numpy.get_include())


extra_link_args = []
if sys.platform.startswith('win') and platform.machine().endswith('64'):
    extra_link_args.append('-Wl,--allow-multiple-definition')

long_desc = """
.. image:: https://circleci.com/gh/materialsproject/pymatgen.svg?style=shield&circle-token=:circle-token

.. image:: https://ci.appveyor.com/api/projects/status/akdyke5jxg6gps45?svg=true

.. image:: https://anaconda.org/matsci/pymatgen/badges/downloads.svg

.. image:: https://coveralls.io/repos/github/materialsproject/pymatgen/badge.svg?branch=master

Official docs: `http://pymatgen.org <http://pymatgen.org/>`_

Pymatgen (Python Materials Genomics) is a robust, open-source Python library
for materials analysis. These are some of the main features:

1. Highly flexible classes for the representation of Element, Site, Molecule,
   Structure objects.
2. Extensive input/output support, including support for VASP
   (http://cms.mpi.univie.ac.at/vasp/), ABINIT (http://www.abinit.org/), CIF,
   Gaussian, XYZ, and many other file formats.
3. Powerful analysis tools, including generation of phase diagrams, Pourbaix
   diagrams, diffusion analyses, reactions, etc.
4. Electronic structure analyses, such as density of states and band structure.
5. Integration with the Materials Project REST API.

Pymatgen is free to use. However, we also welcome your help to improve this
library by making your own contributions.  These contributions can be in the
form of additional tools or modules you develop, or feature requests and bug
reports. Please report any bugs and issues at pymatgen's `Github page
<https://github.com/materialsproject/pymatgen>`_. If you wish to be notified
of pymatgen releases, you may become a member of `pymatgen's Google Groups page
<https://groups.google.com/forum/?fromgroups#!forum/pymatgen/>`_.

Why use pymatgen?
=================

There are many materials analysis codes out there, both commerical and free,
but pymatgen offer several advantages:

1. **It is (fairly) robust.** Pymatgen is used by thousands of researchers,
   and is the analysis code powering the `Materials Project`_. The analysis it
   produces survives rigorous scrutiny every single day. Bugs tend to be
   found and corrected quickly. Pymatgen also uses
   `CircleCI <https://circleci.com>`_ and `Appveyor <https://www.appveyor.com/>`_
   for continuous integration on the Linux and Windows platforms,
   respectively, which ensures that every commit passes a comprehensive suite
   of unittests. The coverage of the unittests can be seen at
   `here <coverage/index.html>`_.
2. **It is well documented.** A fairly comprehensive documentation has been
   written to help you get to grips with it quickly.
3. **It is open.** You are free to use and contribute to pymatgen. It also means
   that pymatgen is continuously being improved. We will attribute any code you
   contribute to any publication you specify. Contributing to pymatgen means
   your research becomes more visible, which translates to greater impact.
4. **It is fast.** Many of the core numerical methods in pymatgen have been
   optimized by vectorizing in numpy/scipy. This means that coordinate
   manipulations are extremely fast and are in fact comparable to codes
   written in other languages. Pymatgen also comes with a complete system for
   handling periodic boundary conditions.
5. **It will be around.** Pymatgen is not a pet research project. It is used in
   the well-established Materials Project. It is also actively being developed
   and maintained by the `Materials Virtual Lab`_, the ABINIT group and many
   other research groups.

With effect from version 3.0, pymatgen now supports both Python 2.7 as well
as Python 3.x.
"""

setup(
    name="pymatgen",
    packages=find_packages(),
    version="2017.9.3",
    cmdclass={'build_ext': build_ext},
    setup_requires=['numpy', 'setuptools>=18.0'],
    install_requires=["numpy>=1.9", "six", "requests", "ruamel.yaml>=0.15.6",
                      "monty>=0.9.6", "scipy>=0.14", "pydispatcher>=2.0.5",
                      "tabulate", "spglib>=1.9.9.44",
                      "matplotlib>=1.5", "palettable>=2.1.1", "sympy"],
    extras_require={
        ':python_version == "2.7"': [
            'enum34',
        ],
        "matproj.snl": ["pybtex"],
        "pourbaix diagrams, bandstructure": ["pyhull>=1.5.3"],
        "ase_adaptor": ["ase>=3.3"],
        "vis": ["vtk>=6.0.0"],
        "abinit": ["pydispatcher>=2.0.5", "apscheduler==2.1.0"]},
    package_data={"pymatgen.core": ["*.json"],
                  "pymatgen.analysis": ["*.yaml", "*.json"],
                  "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", "*.json"],
                  "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 :: 3.5",
        "Programming Language :: Python :: 3.6",
        "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"],
                           extra_link_args=extra_link_args),
                 Extension("pymatgen.util.coord_utils_cython",
                           ["pymatgen/util/coord_utils_cython.c"],
                           extra_link_args=extra_link_args)],
    entry_points={
          'console_scripts': [
              'pmg = pymatgen.cli.pmg:main',
              'feff_input_generation = pymatgen.cli.feff_input_generation:main',
              'feff_plot_cross_section = pymatgen.cli.feff_plot_cross_section:main',
              'feff_plot_dos = pymatgen.cli.feff_plot_dos:main',
              'gaussian_analyzer = pymatgen.cli.gaussian_analyzer:main',
              'get_environment = pymatgen.cli.get_environment:main',
              'pydii = pymatgen.cli.pydii:main',
          ]
    }
)