File size: 2,157 Bytes
74e10df | 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 | from setuptools import setup
from distutils.core import Extension
from glob import glob
import os
import shutil
libraspa2_so = Extension("RASPA2.simulations.lib.libraspa2",
sources=glob("src/*.c"),
include_dirs=["src"])
raspa_data = (glob("forcefield/*/*.def") +
glob("framework/*/*.def") +
glob("molecules/*/*.def"))
# The structures have a weird install pattern that has to be manually managed
# This copies files around to match the proper directory format.
structure_types = ["cif", "block", "ions"]
for structure_type in structure_types:
structures = glob("structures/*/{t}/*.{t}".format(t=structure_type))
new_path = "structures/{t}".format(t=structure_type)
if not os.path.exists(new_path):
os.mkdir(new_path)
for structure in structures:
shutil.copy(structure, new_path)
raspa_data += glob("{p}/*.{t}".format(p=new_path, t=structure_type))
setup(
name="RASPA2",
version="2.0.4",
description="A general purpose classical simulation package.",
url="http://github.com/numat/RASPA2/",
author="David Dubbeldam",
author_email="D.Dubbeldam@uva.nl",
package_dir={"RASPA2": "python",
"RASPA2.share.raspa": "."},
package_data={"RASPA2.share.raspa": raspa_data},
include_package_data=True,
packages=["RASPA2", "RASPA2.share.raspa"],
entry_points={
"console_scripts": [
"simulate = RASPA2:run_command_line",
"raspa-dir = RASPA2:get_raspa_dir"
]
},
ext_modules=[libraspa2_so],
classifiers=[
"Development Status :: 4 - Beta",
"Natural Language :: English",
"Operating System :: Unix",
"Programming Language :: C",
"Programming Language :: Python",
"Programming Language :: Python :: 2",
"Programming Language :: Python :: 3",
"Framework :: IPython",
"Topic :: Scientific/Engineering :: Chemistry"
]
)
# This deletes the intermediate structure data files.
for structure_type in structure_types:
shutil.rmtree("structures/{t}".format(t=structure_type))
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