pypolymlp/pyproject.toml at develop · sekocha/pypolymlp · GitHub

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[build-system]
requires = [
    "scikit-build-core>=0.10",
    "setuptools_scm[toml]>=6.0",
    "cmake",
    "pybind11",
    "pybind11-global",
    "eigen",
]
build-backend = "scikit_build_core.build"

[project]
name = "pypolymlp"
dynamic = ["version"]
readme = { file = "README.md", content-type = "text/markdown" }
description = "This is the pypolymlp module."
authors = [{ name = "Atsuto Seko", email = "seko@cms.mtl.kyoto-u.ac.jp" }]
maintainers = [{ name = "Atsuto Seko", email = "seko@cms.mtl.kyoto-u.ac.jp" }]
requires-python = ">=3.10"
dependencies = [
    "numpy !=2.0.*",
    "scipy",
    "PyYAML >= 5.3",
]
license = { file = "LICENSE" }

[project.optional-dependencies]
symfc = ["symfc"]
phonopy = ["phonopy"]
phono3py = ["phono3py"]
spglib = ["spglib"]
tools = ["symfc", "phonopy", "phono3py", "spglib"]

[project.urls]
Homepage = "https://github.com/sekocha/pypolymlp"
Repository = "https://github.com/sekocha/pypolymlp"

[project.scripts]
pypolymlp = "pypolymlp.api.run_polymlp:run"
pypolymlp-calc = "pypolymlp.api.run_polymlp_calc:run"
pypolymlp-utils = "pypolymlp.api.run_polymlp_utils:run"
pypolymlp-structure = "pypolymlp.api.run_polymlp_str:run"
pypolymlp-sscha = "pypolymlp.api.run_polymlp_sscha:run"
pypolymlp-sscha-structure = "pypolymlp.api.run_polymlp_sscha_str:run"
pypolymlp-sscha-post = "pypolymlp.api.run_polymlp_sscha_post:run"
pypolymlp-md = "pypolymlp.api.run_polymlp_md:run"
pypolymlp-thermodynamics = "pypolymlp.api.run_polymlp_thermodynamics:run"
pypolymlp-autocalc = "pypolymlp.api.run_polymlp_autocalc:run"
pypolymlp-online = "pypolymlp.api.run_polymlp_online:run"

# For developers
pypolymlp-symfc = "pypolymlp.api.developer.run_polymlp_symfc:run"
pypolymlp-kim = "pypolymlp.api.developer.run_polymlp_kim:run"
pypolymlp-invariant = "pypolymlp.api.developer.run_polymlp_polyinv:run"

# For developers that use lammps
pypolymlp-lammps = "pypolymlp.api.developer.run_lammps_calc:run"
pypolymlp-lammps-autocalc = "pypolymlp.api.developer.run_lammps_autocalc:run"
pypolymlp-lammps-sscha = "pypolymlp.api.developer.run_lammps_sscha:run"

[tool.scikit-build]
build.verbose = true
logging.level = "INFO"
cmake.source-dir = "./src/pypolymlp/cxx"

sdist.exclude = [
    "conda-recipes",
    "dist",
    "src/pypolymlp/polyinv",
    "src/pypolymlp/deprecated",
    "src/pypolymlp/dev",
    "src/pypolymlp/test",
    "src/pypolymlp/cxx/build*",
    "src/pypolymlp/mlp_opt/candidates",
    "*__pycache__*",
]

metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"

[tool.setuptools_scm]
write_to = "./src/pypolymlp/_version.py"
version_scheme = "post-release"
local_scheme = "no-local-version"

[tool.flake8]
max-line-length = 88
extend-ignore = "E203,W503"

[tool.black]
line-length = 88

[tool.isort]
profile = "black"