ThermoLIB/setup.py at master · mbocus/ThermoLIB · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
#! /usr/bin/env python
# -*- coding: utf-8 -*-
#
# Copyright (C) 2019 - 2026 Louis Vanduyfhuys <[email protected]>
# Center for Molecular Modeling (CMM), Ghent University, Ghent, Belgium;
# all rights reserved unless otherwise stated.
#
# This file is part of a library developed by Louis Vanduyfhuys at
# the Center for Molecular Modeling. Usage of this package should be
# authorized by prof. Van Vanduyfhuys.


from setuptools import setup
from Cython.Build import cythonize
import numpy

setup(
    name='ThermoLIB',
    version='1.8.0',
    description='Python library with various sub packages related to thermodynamic and free energy profiles.',
    author='Louis Vanduyfhuys',
    author_email='[email protected]',
    package_dir = {'thermolib': 'thermolib'},
    packages=['thermolib', 'thermolib.thermodynamics', 'thermolib.kinetics'],
    include_package_data=True,
    classifiers=[
        'Development Status :: 3 - Alpha',
        'Environment :: Console',
        'Intended Audience :: Science/Research',
        'License :: OSI Approved :: GNU General Public License (GPL)',
        'Operating System :: POSIX :: Linux',
        'Programming Language :: Python',
        'Topic :: Science/Engineering :: Molecular Science'
    ],
    install_requires=['cython>=0.29.23',
                      'numpy>=1.0',
                      'scipy',
                      'scikit-learn>=0.24.2',
                      'matplotlib',
                      'h5py',
                      'ase>=3.23.0',
                      ],
    ext_modules = cythonize("thermolib/ext.pyx"),
    include_dirs=[numpy.get_include()]
)