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setup.cfg
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setup.cfg
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[metadata]
name = d4ft
version = 0.0.1
author = "D4FT Contributors"
author_email = "sail@sea.com"
description = "Differentiable Density Functional Theory"
long_description = file: README.md
long_description_content_type = text/markdown
url = https://github.com/sail-sg/d4ft
project_urls =
Bug Tracker = https://github.com/sail-sg/d4ft/issues
classifiers =
Programming Language :: Python :: 3
Programming Language :: Python :: 3.7
Programming Language :: Python :: 3.8
Programming Language :: Python :: 3.9
Programming Language :: Python :: 3.10
Programming Language :: Python :: 3.11
License :: OSI Approved :: Apache Software License
Operating System :: POSIX :: Linux
Topic :: Scientific/Engineering :: Artificial Intelligence
Topic :: Scientific/Engineering :: Chemistry
[options]
packages = find:
python_requires = >=3.7
install_requires =
ase>=3.22.1
bs4==0.0.1
chex==0.1.8
distrax>=0.1.2
dm-haiku>=0.0.9
einops>=0.6.1
jax-xc>=0.0.7
jax>=0.3.25
jaxlib>=0.3.25
jaxtyping==0.2.15
matplotlib>=3.6.2
ml_collections==0.1.1
mpmath>=1.2.1
optax>=0.1.4
pandas>=1.5.2
pubchempy==1.0.4
pydantic==1.10.9
pyscf>=2.1.1
requests>=2.31.0
scipy>=1.9.0
shortuuid==1.0.11
tqdm==4.64.1
[options.packages.find]
include = d4ft*
[options.package_data]
d4ft =
system/xyz_files/*
[yapf]
based_on_style = yapf
spaces_before_comment = 2
dedent_closing_brackets = true
column_limit = 80
continuation_indent_width = 2
[flake8]
exclude =
.git
indent_size = 2
extend-ignore =
E731
E124
E402
E741
F722
F821
max-line-length = 80
[pydocstyle]
convention = google
[isort]
profile = black
multi_line_output = 3
indent = 2
line_length = 80
[mypy]
allow_redefinition = True
check_untyped_defs = True
disallow_incomplete_defs = True
disallow_untyped_defs = True
ignore_missing_imports = True
no_implicit_optional = True
pretty = True
show_error_codes = True
show_error_context = True
show_traceback = True
strict_equality = True
strict_optional = True
warn_no_return = True
warn_redundant_casts = True
warn_unreachable = True
warn_unused_configs = True
warn_unused_ignores = True
[doc8]
max-line-length = 250