pyproject.toml

[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 = "wang_han@iapcm.ac.cn"},
]
license = {file = "LICENSE"}
classifiers = [
    "Programming Language :: Python :: 3.7",
    "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
]
dependencies = [
    'numpy',
    'scipy',
    'pyyaml',
    'dargs >= 0.2.6',
    '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 = [
    "dp -h",
]
test-extras = ["cpu"]
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 = { DP_LAMMPS_VERSION="stable_23Jun2022_update2" }
before-all = ["brew install mpich"]
repair-wheel-command = "delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel} --ignore-missing-dependencies"
test-extras = ["cpu", "test", "lmp"]
test-command = [
    "dp -h",
    "pytest {project}/source/tests/test_lammps.py"
]

[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 -w {dest_dir} {wheel}"
environment-pass = ["CIBW_BUILD", "DP_VARIANT"]
environment = { DP_VARIANT="cuda", DP_LAMMPS_VERSION="stable_23Jun2022_update2", MPI_HOME="/usr/lib64/mpich", PATH="/usr/lib64/mpich/bin:$PATH" }
before-all = [
    """{ if [ "$(uname -m)" = "x86_64" ] ; then yum config-manager --add-repo http://developer.download.nvidia.com/compute/cuda/repos/rhel8/x86_64/cuda-rhel8.repo && yum install -y cuda-11-8; fi }""",
    "yum install -y mpich-devel",
]


# 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"