pyproject.toml

[build-system]
# Declaring the build dependencies means `pip install .` provisions them itself
# instead of silently degrading: without ninja the CMake build falls back to
# make, which schedules this project's seven modules much less effectively, and
# without Cython the maxvol extension is skipped entirely.
#
# Build against numpy>=2.0 for pyace.maxvol._maxvol: the 2.x C-API is frozen, so
# a binary compiled against any 2.x runs under every numpy >= 2.0 (verified:
# built against 2.2.6, imports fine under 2.1.3). Capped below 3.0 because the
# next ABI break would silently raise the built wheel's runtime floor above the
# numpy>=2.0 we advertise in [project.dependencies].
requires = [
    "setuptools>=77",   # PEP 639 license/license-files support
    "wheel",
    "cmake>=3.15",
    "ninja; platform_system!='Windows'",
    "Cython>=0.29.32",
    "numpy>=2.0,<3",
    "scipy",
]
build-backend = "setuptools.build_meta"

[project]
name = "python-ace"
version = "0.4.0"
authors = [
    { name = "Yury Lysogorskiy", email = "yury.lysogorskiy@rub.de" },
    { name = "Anton Bochkarev" },
    { name = "Sarath Menon" },
    { name = "Ralf Drautz" },
]
description = 'Python bindings, utilities  for PACE and fitting code "pacemaker"'
readme = "README.md"
# Matches grace-tensorpotential, which pyace must stay installable beside.
# Deliberately no upper bound: a ceiling here would apply to the resolver
# forever, making an already-published release unselectable on a python it
# would actually work on. Where the limit is real it is enforced already --
# tensorflow publishes no wheels for unsupported pythons.
requires-python = ">=3.9"
license = "LicenseRef-Academic-Software-License"
license-files = ["LICENSE.md", "src/pyace/maxvol/LICENSE.maxvolpy.txt"]
classifiers = [
    # No "License ::" classifier: PEP 639 deprecates them in favour of the
    # SPDX expression above.
    "Programming Language :: Python :: 3",
]
dependencies = [
    # Upper bounds follow master (numpy<3, pandas>=2,<4, scikit-learn<2), which
    # widened them from the old numpy<=1.26.4 / pandas<=2.0 / scikit-learn<=1.4.2.
    # numpy<3 also matches grace-tensorpotential. The >=2.0 floor is this
    # branch's own (a7e19fa); note it makes the numpy-1.x compat shims master
    # carries in radial.py unreachable, so they are dropped here.
    "numpy>=2.0,<3",
    "ase",
    "pandas>=2,<4",
    "ruamel.yaml",
    "psutil",
    "scikit-learn<2",
    "scipy",
]

[project.urls]
"Homepage" = "https://github.com/ICAMS/python-ace"

[project.scripts]
pacemaker = "pyace.cli.pacemaker:main"
pace_activeset = "pyace.cli.pace_activeset:main"
pace_augment = "pyace.cli.pace_augment:main"
pace_collect = "pyace.cli.pace_collect:main"
pace_corerep = "pyace.cli.pace_corerep:main"
pace_info = "pyace.cli.pace_info:main"
pace_select = "pyace.cli.pace_select:main"
pace_timing = "pyace.cli.pace_timing:main"
pace_yaml2yace = "pyace.cli.pace_yaml2yace:main"

[tool.setuptools]
zip-safe = false
# MANIFEST.in has to name the C++ sources so the sdist can build, but those
# live inside the package tree, and include-package-data (which defaults to
# true here) would then install them into every wheel as well -- 17 .cpp/.h
# files, the generated _maxvol.c, and pyace/ace-evaluator/, which is not even
# an importable package. Turning it off makes MANIFEST.in govern the sdist and
# the package-data table below govern what ships installed; sdist contents are
# unaffected. Anything a user needs at runtime must be listed there.
include-package-data = false
[tool.setuptools.packages.find]
where = ["src"]

[tool.setuptools.package-data]
"pyace.data" = ["mus_ns_uni_to_rawlsLS_np_rank.pckl", "input_template.yaml"]
# MIT notice must travel with the vendored maxvol kernel
"pyace.maxvol" = ["LICENSE.maxvolpy.txt"]