forked from duartegroup/autodE
-
Notifications
You must be signed in to change notification settings - Fork 0
/
setup.py
44 lines (41 loc) · 1.78 KB
/
setup.py
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
from setuptools import setup
from Cython.Build import cythonize
from setuptools.extension import Extension
extensions = [Extension('cconf_gen', ['autode/conformers/cconf_gen.pyx']),
Extension('ade_dihedrals',
sources=['autode/ext/ade_dihedrals.pyx'],
include_dirs=['autode/ext/include'],
language='c++',
extra_compile_args=["-std=c++11",
"-Wno-missing-braces", "-O3"],
extra_link_args=["-std=c++11"]),
Extension('ade_rb_opt',
sources=['autode/ext/ade_rb_opt.pyx'],
include_dirs=['autode/ext/include'],
language='c++',
extra_compile_args=["-std=c++11",
"-Wno-missing-braces", "-O3"],
extra_link_args=["-std=c++11"])]
setup(name='autode',
version='1.2.0dev',
packages=['autode',
'autode.conformers',
'autode.pes',
'autode.path',
'autode.neb',
'autode.reactions',
'autode.smiles',
'autode.species',
'autode.wrappers',
'autode.thermochemistry',
'autode.transition_states',
'autode.log',
'autode.solvent'],
include_package_data=True,
package_data={'autode.transition_states': ['lib/*.txt']},
ext_modules=cythonize(extensions, language_level="3"),
url='https://github.com/duartegroup/autodE',
license='MIT',
author='Tom Young',
author_email='[email protected]',
description='Automated Reaction Profile Generation')