[project]
name = "rf3"
dynamic = ["version"]
description = "RosettaFold3: Open-source biomolecular structure prediction for all molecules of life."
readme = "README.md"
requires-python = ">= 3.12"
authors = [
    { name = "Institute for Protein Design", email = "contact@ipd.uw.edu" },
]
license = { file = "../../LICENSE.md" }

classifiers = [
    "Intended Audience :: Developers",
    "Intended Audience :: Science/Research",
    "Natural Language :: English",
    "Operating System :: POSIX :: Linux",
    "Operating System :: MacOS",
    "Operating System :: Microsoft :: Windows",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: Implementation :: CPython",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "License :: OSI Approved :: BSD License",
]

dependencies = [
    # Core functionality shared across all models
    # "modelforge",
    # CLI
    "typer>=0.9.0,<1",
    # RF3-specific ML dependencies
    "einops>=0.8.0,<1",
    "einx>=0.1.0,<1",
    "opt_einsum>=3.4.0,<4",
    "dm-tree>=0.1.6,<1",
    # ... kernels (Linux only)
    "cuequivariance_ops_cu12>=0.6.1; sys_platform == 'linux'",
    "cuequivariance_ops_torch_cu12>=0.6.1; sys_platform == 'linux'",
    "cuequivariance_torch>=0.6.1; sys_platform == 'linux'",
    # ... dataloading
    # (Commenting out for development; we should re-add before release)
    # "atomworks==1.0.2",
]

[project.scripts]
rf3 = "rf3.cli:app"

# Build settings ----------------------------------------------------------------------
[build-system]
requires = [
    "hatchling",
    "hatch-vcs == 0.4",
]
build-backend = "hatchling.build"

[tool.hatch.version]
source = "vcs"
fallback-version = "0.0.0"

[tool.hatch.version.raw-options]
root = "../.."

[tool.hatch.build.hooks.vcs]
version-file = "src/rf3/_version.py"

[tool.hatch.metadata]
allow-direct-references = true

[tool.hatch.build.targets.wheel]
packages = ["src/rf3"]