7a92652289
Set up project policy files, baseline best-practice tracking, and a pre-commit performance gate so future train.py commits require measured RMSD improvement. Made-with: Cursor
61 lines
1.8 KiB
TOML
61 lines
1.8 KiB
TOML
[build-system]
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requires = ["setuptools>=79", "wheel"]
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build-backend = "setuptools.build_meta"
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[project]
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name = "ai-rfm"
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version = "0.1.0"
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description = "RFM overfitting playground with strict performance gating."
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readme = "README.md"
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requires-python = ">=3.10,<3.11"
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dependencies = [
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"numpy>=1.26.4",
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"rdkit>=2024.9.5",
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"biopython>=1.85",
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"hydra-core>=1.3.2",
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"transformers>=4.48.0",
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"graphein>=1.7.7",
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"esm==3.2.0",
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"e3nn>=0.5.0",
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"jaxtyping>=0.3.2",
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"mlcrate>=0.2.0",
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"omegaconf>=2.3.0",
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"mlflow>=2.0.0",
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"tqdm>=4.65.0",
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"accelerate>=1.9.0",
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"trackio>=0.2.2",
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"torchmetrics>=1.8.2",
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"tmtools>=0.3.0",
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"scikit-learn>=1.5.0",
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"torch==2.7.1+cu126",
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"torchaudio==2.7.1+cu126",
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"torchvision==0.22.1+cu126",
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"pyg_lib @ https://data.pyg.org/whl/torch-2.7.0%2Bcu126/pyg_lib-0.4.0%2Bpt27cu126-cp310-cp310-linux_x86_64.whl",
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"torch-scatter @ https://data.pyg.org/whl/torch-2.7.0%2Bcu126/torch_scatter-2.1.2%2Bpt27cu126-cp310-cp310-linux_x86_64.whl",
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"torch-sparse @ https://data.pyg.org/whl/torch-2.7.0%2Bcu126/torch_sparse-0.6.18%2Bpt27cu126-cp310-cp310-linux_x86_64.whl",
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"torch-cluster @ https://data.pyg.org/whl/torch-2.7.0%2Bcu126/torch_cluster-1.6.3%2Bpt27cu126-cp310-cp310-linux_x86_64.whl",
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"torch-spline-conv @ https://data.pyg.org/whl/torch-2.7.0%2Bcu126/torch_spline_conv-1.2.2%2Bpt27cu126-cp310-cp310-linux_x86_64.whl",
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"torch-geometric==2.6.1",
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]
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[dependency-groups]
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dev = [
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"pre-commit>=3.8.0",
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"pytest>=8.3.4",
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"pytest-cov>=6.1.1",
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]
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[tool.uv.sources]
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torch = [{ index = "torch-cu126" }]
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torchaudio = [{ index = "torch-cu126" }]
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torchvision = [{ index = "torch-cu126" }]
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[[tool.uv.index]]
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name = "torch-cu126"
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url = "https://download.pytorch.org/whl/cu126"
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explicit = true
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[tool.uv]
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default-groups = ["dev"]
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cache-keys = [{ file = "pyproject.toml" }]
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