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pyproject.toml
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pyproject.toml
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[project]
name = "metatrain"
dynamic = ["version"]
requires-python = ">=3.9"
readme = "README.rst"
license = {text = "BSD-3-Clause"}
description = "Training and evaluating machine learning models for atomistic systems."
authors = [{name = "metatrain developers"}]
dependencies = [
"ase < 3.23.0",
"metatensor-learn==0.3.0",
"metatensor-operations==0.3.0",
"metatensor-torch==0.6.1",
"jsonschema",
"omegaconf",
"python-hostlist",
"torch",
"vesin",
"numpy < 2.0.0"
]
keywords = ["machine learning", "molecular modeling"]
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: BSD License",
"Operating System :: POSIX",
"Operating System :: MacOS :: MacOS X",
"Operating System :: Microsoft :: Windows",
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Topic :: Scientific/Engineering",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Software Development :: Libraries",
"Topic :: Software Development :: Libraries :: Python Modules",
]
[project.urls]
homepage = "https://lab-cosmo.github.io/metatrain/latest/"
documentation = "https://lab-cosmo.github.io/metatrain/latest/"
repository = "https://github.com/lab-cosmo/metatrain"
# changelog = "TODO"
[project.scripts]
mtt = "metatrain.__main__:main"
### ======================================================================== ###
[build-system]
requires = [
"setuptools >= 68",
"wheel",
]
build-backend = "setuptools.build_meta"
[project.optional-dependencies]
soap-bpnn = [
"rascaline-torch @ git+https://github.com/luthaf/rascaline@5326b6e#subdirectory=python/rascaline-torch",
]
alchemical-model = [
"torch_alchemical @ git+https://github.com/abmazitov/torch_alchemical.git@51ff519",
]
pet = [
"pet @ git+https://github.com/lab-cosmo/pet@ee90692",
]
gap = [
"rascaline-torch @ git+https://github.com/luthaf/rascaline@5326b6e#subdirectory=python/rascaline-torch",
"skmatter",
"metatensor-learn",
"scipy",
]
[tool.setuptools.packages.find]
where = ["src"]
[tool.setuptools.dynamic]
version = {attr = "metatrain.__version__"}
[tool.coverage.report]
skip_covered = true
show_missing = true
exclude_lines = [
"if __name__ == .__main__.:",
]
omit = [
"*/site-packages/*",
"*/metatrain/experimental/*"
]
[tool.coverage.paths]
source = [
"src/metatrain",
".tox/*/lib/python*/site-packages/metatrain"
]
[tool.black]
exclude = 'docs/src/examples'
[tool.isort]
skip = "__init__.py"
profile = "black"
line_length = 88
indent = 4
include_trailing_comma = true
lines_after_imports = 2
known_first_party = "metatrain"
[tool.mypy]
exclude = [
"docs/src/examples"
]
follow_imports = 'skip'
ignore_missing_imports = true
[tool.pytest.ini_options]
# ignore" a bunch of internal warnings with Python 3.12 and PyTorch
filterwarnings = [
"ignore:ast.Str is deprecated and will be removed in Python 3.14:DeprecationWarning",
"ignore:Attribute s is deprecated and will be removed in Python 3.14:DeprecationWarning",
"ignore:ast.NameConstant is deprecated and will be removed in Python 3.14:DeprecationWarning",
]