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setup.py
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setup.py
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import glob
import os
from setuptools import setup, find_packages
JARVIS_DIR = os.path.dirname(os.path.abspath(__file__))
base_dir = os.path.dirname(__file__)
with open(os.path.join(base_dir, "README.rst")) as f:
long_d = f.read()
setup(
name="jarvis-tools",
version="2021.07.05",
long_description=long_d,
install_requires=[
"numpy>=1.19.5",
"scipy>=1.4.1",
"matplotlib>=3.0.0",
"spglib>=1.14.1",
"joblib>=0.14.1",
"requests>=2.23.0",
"toolz>=0.9.0",
"xmltodict>=0.11.0",
"tqdm>=4.41.1",
],
package_data={
"jarvis.core": [
"Elements.json",
"element_charge.json",
"atom_init.json",
],
"jarvis.tasks.lammps.templates": [
"displace.mod",
"inelastcomb.mod",
"inelast_min.mod",
"inelast.mod",
"inelast_nobox.mod",
"inelastreax.mod",
"relax.mod",
"run0.mod",
],
"jarvis.io.vasp": ["default_potcars.json"],
"jarvis.analysis.solarefficiency": ["am1.5G.dat"],
"jarvis.analysis.thermodynamics": ["unary.json", "unary_qe_tb.json"],
"jarvis.io.wannier": ["default_semicore.json"],
"jarvis.analysis.diffraction": ["atomic_scattering_params.json"],
"jarvis": ["LICENSE.rst"],
},
extras_require={
"ai": [
"torch",
"dgl",
"keras",
"tensorflow",
"scikit-learn",
"flask",
"pandas",
],
"babel": ["openbabel", "pybel"],
"doc": ["sphinx>=1.3.1", "sphinx-rtd-theme>=0.1.8"],
},
author="Kamal Choudhary",
author_email="kamal.choudhary@nist.gov",
description=(
"jarvis-tools: an open-source software package for data-driven atomistic materials design. https://jarvis.nist.gov/"
),
license="NIST",
url="https://github.com/usnistgov/jarvis",
packages=find_packages(),
# long_description=open(os.path.join(os.path.dirname(__file__), "README.rst")).read(),
classifiers=[
"Programming Language :: Python :: 3.6",
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
"Topic :: Scientific/Engineering",
],
# scripts=glob.glob(os.path.join(JARVIS_DIR, "*"))
)