-
Notifications
You must be signed in to change notification settings - Fork 12
/
setup.py
100 lines (78 loc) · 2.98 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
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
"""
Notes on building extensions
----------------------------
Since we build extensions using f2py, we need numpy during the build phase.
We use
setup(setup_requires=['numpy'],...)
which, if no numpy install is found, downloads smth like
.eggs/numpy-1.17.2-py3.7-linux-x86_64.egg/
and used its f2py to compile extensions.
We build the extensions using src/Makefile (see doc/source/written/install.rst)
instead of setuptools.extension.Extension or
numpy.distutils.extension.Extension, so we sneak a call to "make" into the
setup.py build_py phase using build_extensions() and make_cmd_class() below.
``pip install`` seems to trigger ``setup.py build_py`` and ``setup.py
install``, so adding build_extensions() to build_py is sufficient. The dev
install ``pip install -e`` only triggers ``setup.py develop`` as it seems, so
we need to add that as well.
"""
import os
import subprocess
from setuptools import setup, find_packages
from setuptools.command.build_py import build_py
from setuptools.command.develop import develop
here = os.path.abspath(os.path.dirname(__file__))
with open(os.path.join(here, "README.md")) as fd:
long_description = fd.read()
def build_extensions():
"""
Instead of fighting with numpy.distutils (see
https://stackoverflow.com/a/41896134), we use our Makefile which we know
works well (OpenMP etc, see "make help") and copy the *.so files using the
package_data trick below. Makefile will copy the *.so files to pwtools/, so
we just need to tell setuptools that these are "data files" that we wish to
copy when installing, along with all *.py files.
"""
subprocess.run(
r"cd src/_ext_src; make clean; make ${PWTOOLS_EXT_MAKE_TARGET:-}",
shell=True,
check=True,
)
def make_cmd_class(base):
"""
Call build_extensions() in "python setup.py <base>" prior to anything else.
base = build_py, install, develop, ..., i.e. a setup.py command. Use in
setup(cmdclass={'<base>': make_cmd_class(<base>)}, ...).
Parameters
----------
base : setuptools.command.<base>.<base> instance
Notes
-----
https://stackoverflow.com/a/36902139
"""
class CmdClass(base):
def run(self):
build_extensions()
super().run()
return CmdClass
setup(
name="pwtools",
version="1.3.0",
description="pre- and postprocessing of atomistic calculations",
long_description=long_description,
url="https://github.com/elcorto/pwtools",
author="Steve Schmerler",
author_email="git@elcorto.com",
license="BSD 3-Clause",
keywords="ase scipy atoms simulation database postprocessing qha",
package_dir={"": "src"},
packages=find_packages(where="src", exclude="pwtools/src"),
install_requires=open("requirements.txt").read().splitlines(),
setup_requires=["numpy"],
python_requires=">=3.9",
package_data={"pwtools": ["*.so"]},
cmdclass={
"build_py": make_cmd_class(build_py),
"develop": make_cmd_class(develop),
},
)