| 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")) |
|
|
| |
| |
| 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" |
| ] |
| ) |
|
|
| |
| for structure_type in structure_types: |
| shutil.rmtree("structures/{t}".format(t=structure_type)) |
|
|
