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https://github.com/RosettaCommons/foundry.git
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ae2bb80d02
* feat: enable jupyter notebooks; cleanup * fix: apptainer * fix: more apptainer shenanigans
68 lines
1.8 KiB
TOML
68 lines
1.8 KiB
TOML
[project]
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name = "rf3"
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dynamic = ["version"]
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description = "RosettaFold3: Open-source biomolecular structure prediction for all molecules of life."
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readme = "README.md"
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requires-python = ">= 3.12"
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authors = [
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{ name = "Institute for Protein Design", email = "contact@ipd.uw.edu" },
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]
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license = { file = "../../LICENSE.md" }
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classifiers = [
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"Intended Audience :: Developers",
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"Intended Audience :: Science/Research",
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"Natural Language :: English",
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"Operating System :: POSIX :: Linux",
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"Operating System :: MacOS",
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"Operating System :: Microsoft :: Windows",
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"Programming Language :: Python :: 3",
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"Programming Language :: Python :: Implementation :: CPython",
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"Topic :: Scientific/Engineering :: Bio-Informatics",
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"License :: OSI Approved :: BSD License",
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]
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dependencies = [
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# CLI
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"typer>=0.9.0,<1",
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# RF3-specific ML dependencies
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"einops>=0.8.0,<1",
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"einx>=0.1.0,<1",
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"opt_einsum>=3.4.0,<4",
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"dm-tree>=0.1.6,<1",
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# ... kernels (Linux only)
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"cuequivariance_ops_cu12>=0.6.1; sys_platform == 'linux'",
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"cuequivariance_ops_torch_cu12>=0.6.1; sys_platform == 'linux'",
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"cuequivariance_torch>=0.6.1; sys_platform == 'linux'",
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# ... dataloading
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# (Commenting out for development; we should re-add before release)
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# "atomworks==1.0.2",
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]
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[project.scripts]
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rf3 = "rf3.cli:app"
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# Build settings ----------------------------------------------------------------------
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[build-system]
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requires = [
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"hatchling",
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"hatch-vcs == 0.4",
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]
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build-backend = "hatchling.build"
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[tool.hatch.version]
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source = "vcs"
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fallback-version = "0.0.0"
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[tool.hatch.version.raw-options]
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root = "../.."
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[tool.hatch.build.hooks.vcs]
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version-file = "src/rf3/_version.py"
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[tool.hatch.metadata]
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allow-direct-references = true
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[tool.hatch.build.targets.wheel]
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packages = ["src/rf3"]
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