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pyproject.toml
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pyproject.toml
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[build-system]
requires = [
"setuptools>=61",
"setuptools_scm[toml]>=6.2",
"wheel",
"scikit-build",
"cmake",
# see https://github.com/scikit-build/scikit-build/releases/tag/0.13.1
"ninja; platform_system!='Windows'",
]
build-backend = "dp_backend"
backend-path = ["backend"]
[project]
name = "deepmd-kit"
dynamic = ["version", "optional-dependencies", "entry-points"]
description = "A deep learning package for many-body potential energy representation and molecular dynamics"
authors = [
{name = "DeepModeling"},
{name = "Han Wang", email = "[email protected]"},
]
license = {file = "LICENSE"}
classifiers = [
"Natural Language :: English",
"Operating System :: POSIX :: Linux",
"Operating System :: Microsoft :: Windows",
"Development Status :: 5 - Production/Stable",
"Programming Language :: C",
"Programming Language :: C++",
"Programming Language :: Python :: 3 :: Only",
"Environment :: GPU :: NVIDIA CUDA :: 11.8",
"Intended Audience :: Science/Research",
"Programming Language :: Python :: 3.7",
"License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
"Topic :: Scientific/Engineering :: Artificial Intelligence",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Chemistry",
"Environment :: Console",
]
dependencies = [
'numpy',
'scipy',
'pyyaml',
'dargs >= 0.3.5',
'python-hostlist >= 1.21',
'typing_extensions; python_version < "3.7"',
'importlib_metadata>=1.4; python_version < "3.8"',
'h5py',
'wcmatch',
'packaging',
]
requires-python = ">=3.7"
readme = "README.md"
keywords = ["deepmd"]
[project.urls]
Homepage = "https://github.com/deepmodeling/deepmd-kit"
documentation = "https://docs.deepmodeling.com/projects/deepmd-kit"
repository = "https://github.com/deepmodeling/deepmd-kit"
[tool.setuptools_scm]
write_to = "deepmd/_version.py"
[tool.cibuildwheel]
test-command = [
"python -m deepmd -h",
"dp -h",
"dp_ipi",
"pytest {project}/source/tests/test_lammps.py"
]
test-extras = ["cpu", "test", "lmp", "ipi"]
build = ["cp310-*"]
skip = ["*-win32", "*-manylinux_i686", "*-musllinux*"]
# TODO: bump to "latest" tag when CUDA supports GCC 12
manylinux-x86_64-image = "quay.io/pypa/manylinux_2_28_x86_64:2022-11-19-1b19e81"
manylinux-aarch64-image = "quay.io/pypa/manylinux_2_28_aarch64:2022-11-19-1b19e81"
[tool.cibuildwheel.macos]
environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023", DP_ENABLE_IPI="1" }
before-all = [
"""if [[ "$CIBW_BUILD" != *macosx_arm64* ]]; then brew install mpich; fi""",
]
before-build = [
"""if [[ "$CIBW_BUILD" == *macosx_arm64* ]]; then python -m pip install "tensorflow-macos>=2.13.0rc0" --platform macosx_12_0_arm64 --no-deps --target=$RUNNER_TEMP/tensorflow; fi""",
]
repair-wheel-command = """if [[ "$CIBW_BUILD" == *macosx_arm64* ]]; then rm -rf $RUNNER_TEMP/tensorflow; fi && delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel} --ignore-missing-dependencies"""
[tool.cibuildwheel.linux]
repair-wheel-command = "auditwheel repair --exclude libtensorflow_framework.so.2 --exclude libtensorflow_framework.so.1 --exclude libtensorflow_framework.so --exclude _pywrap_tensorflow_internal.so --exclude libtensorflow_cc.so.2 -w {dest_dir} {wheel}"
environment-pass = ["CIBW_BUILD", "DP_VARIANT"]
environment = { PIP_PREFER_BINARY="1", DP_VARIANT="cuda", DP_LAMMPS_VERSION="stable_2Aug2023", DP_ENABLE_IPI="1", MPI_HOME="/usr/lib64/mpich", PATH="/usr/lib64/mpich/bin:$PATH" }
before-all = [
"""{ if [ "$(uname -m)" = "x86_64" ] ; then curl https://developer.download.nvidia.com/compute/cuda/11.8.0/local_installers/cuda_11.8.0_520.61.05_linux.run -O && bash cuda_11.8.0_520.61.05_linux.run --silent --toolkit; fi }""",
"yum install -y mpich-devel",
]
[tool.cibuildwheel.windows]
environment = { PIP_PREFER_BINARY="1" }
test-extras = ["cpu"]
test-command = [
"python -m deepmd -h",
"dp -h",
]
# selectively turn of lintner warnings, always include reasoning why any warning should
# be silenced
# W504 - line break after binary operator - there is conflict between W503 and W504 in
# some lintners. One recomends line bread after and one before binary operator so we
# swith W504 off and recomend this coding style:
# a = (b + -> instead of -> a = (b
# c) + c)
[tool.autopep8]
ignore = "W504"
# D413 - Missing blank line after last section - makes no sense only adds empy lines in
# docstrings
# D416 - Section name should end with a colon - only applicable to RST type docstrings,
# we are using numpy style
# D203 - 1 blank line required before class docstring - only adds unnecessary empty space
# D107 - Missing docstring in __init__ - Nupmy style documents __init__ parameters in
# class docstring
# D213 - Multi-line docstring summary should start at the second line - unnecessary waste
# of space, start on the first line
[tool.pydocstyle]
ignore = "D413, D416, D203, D107, D213"
[tool.isort]
profile = "black"
force_grid_wrap = 1
[tool.ruff]
target-version = "py37"
select = [
"E", # errors
"F", # pyflakes
"D", # pydocstyle
"UP", # pyupgrade
"C4", # flake8-comprehensions
]
ignore = [
"E501", # line too long
"F841", # local variable is assigned to but never used
"E741", # ambiguous variable name
"E402", # module level import not at top of file
"D413", # missing blank line after last section
"D416", # section name should end with a colon
"D203", # 1 blank line required before class docstring
"D107", # missing docstring in __init__
"D213", # multi-line docstring summary should start at the second line
"D100", # TODO: missing docstring in public module
"D101", # TODO: missing docstring in public class
"D102", # TODO: missing docstring in public method
"D103", # TODO: missing docstring in public function
"D104", # TODO: missing docstring in public package
"D105", # TODO: missing docstring in magic method
"D205", # 1 blank line required between summary line and description
"D401", # TODO: first line should be in imperative mood
"D404", # TODO: first word of the docstring should not be This
]
ignore-init-module-imports = true