forked from tongzhugroup/mddatasetbuilder
/
setup.py
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/
setup.py
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"""Use 'pip install .' to install mddatasetbuilder."""
import os
from setuptools import find_packages, setup, Extension
if __name__ == '__main__':
this_directory = os.path.abspath(os.path.dirname(__file__))
with open(os.path.join(this_directory, 'docs', 'README.md'), encoding='utf-8') as f:
long_description = f.read()
tests_require = ['requests', 'pytest-sugar', 'pytest-cov', 'cython'],
define_macros = []
if os.environ.get("DEBUG", 0):
define_macros.extend(
(('CYTHON_TRACE', '1'), ('CYTHON_TRACE_NOGIL', '1')))
setup(name='mddatasetbuilder',
description='A script to make molecular dynamics (MD) datasets for neural networks from given LAMMPS trajectories automatically.',
keywords="molecular dynamics dataset",
url='https://github.com/njzjz/mddatasetbuilder',
author='Jinzhe Zeng',
author_email='jzzeng@stu.ecnu.edu.cn',
packages=find_packages(),
python_requires='~=3.6',
install_requires=['numpy', 'scikit-learn', 'ase',
'gaussianrunner>=1.0.20',
'tqdm', 'coloredlogs',
'pybase64', 'lz4',
'dpdata>=0.1.2'
],
entry_points={
'console_scripts': ['datasetbuilder=mddatasetbuilder.datasetbuilder:_commandline',
'qmcalc=mddatasetbuilder.qmcalc:_commandline',
'preparedeepmd=mddatasetbuilder.deepmd:_commandline'
]
},
test_suite='mddatasetbuilder.test',
tests_require=tests_require,
extras_require={
"test": tests_require,
},
use_scm_version=True,
setup_requires=[
'setuptools>=18.0',
'setuptools_scm',
'pytest-runner',
'cython',
],
package_data={
'mddatasetbuilder': ['test/test.json'],
},
long_description=long_description,
long_description_content_type='text/markdown',
classifiers=[
"Natural Language :: English",
"Operating System :: POSIX :: Linux",
"Operating System :: Microsoft :: Windows",
"Programming Language :: Python :: 3.6",
"Programming Language :: Python :: 3.7",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Software Development :: Libraries :: Python Modules",
"Topic :: Software Development :: Version Control :: Git",
],
zip_safe=True,
ext_modules=[
Extension("mddatasetbuilder.dps", sources=[
"mddatasetbuilder/dps.pyx", "mddatasetbuilder/c_stack.cpp"], language="c++",
define_macros=define_macros,
),
],
)