pyproject.toml

[project]
authors = [{ name = "Sanggeun Park", email = "psk6950@snu.ac.kr" }]
name = "miniworld"
requires-python = ">= 3.10"
version = "1.0.0"
dependencies = [
  "torch>=2.8.0,<3",
  "wandb>=0.21.0",
  "omegaconf>=2.3.0,<3",
  "numpy>=2.2.5,<3",
  "einops>=0.8.1,<0.9",
  "jaxtyping>=0.3.2,<0.4",
  "beartype>=0.21.0,<0.22",
  "scipy>=1.15.3,<2",
  "lightning>=2.5.6,<3",
  "biomol>=1.0.0",
  "cuequivariance-torch>=0.9.0,<0.10",
  "pyyaml>=6,<7",
]

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[tool.setuptools]
include-package-data = true


[tool.pixi.workspace]
channels = ["conda-forge"]
platforms = ["linux-64"]

[tool.ruff.lint]
select = ["ALL"]
ignore = [
  "E731",
  "E741",
  "F722",    # Incompatible with jaxtyping
  "S311",
  "D105",
  "D100",
  "D107",
  "D203",
  "D213",
  "PLR0913",
  "ANN401",
  "N812",
  "E501",
  "N806",
  "FBT001",
  "FBT002",
  "PLR2004",
  "NPY002",
  "TC001",
  "TC002",
]


[tool.pixi.feature.cuda13.system-requirements]
cuda = "13"

[tool.pixi.feature.cuda13.pypi-dependencies]
cuequivariance-ops-torch-cu13 = "*"
# FlashAttention-4 (CuTeDSL) for the SWA atom-attention flash backend.
# Supports Hopper (H100 / sm_90) and Blackwell (B200 / sm_100 / sm_110). FA2/3
# lack sm_100 support, so on Blackwell the SWA path otherwise falls back to
# O(S^2) SDPA.
# Prerelease CuTeDSL JIT wheel — kept OUT of the hard solve (don't perturb it);
# install manually into the env:
#   uv pip install --python .pixi/envs/default/bin/python --prerelease=allow "flash-attn-4[cu13]"

[tool.pixi.feature.cuda13.pypi-options]
extra-index-urls = ["https://download.pytorch.org/whl/cu130"]

[tool.pixi.feature.cuda128.system-requirements]
cuda = "12.8"

[tool.pixi.feature.cuda128.pypi-dependencies]
cuequivariance-ops-torch-cu12 = "*"
# FA4 (CuTeDSL) — same story as the cu13 feature, but install with the cu12
# extra so the JIT wheel picks up cu12-compatible CUTLASS:
#   uv pip install --python .pixi/envs/cu128/bin/python --prerelease=allow "flash-attn-4[cu12]"

[tool.pixi.feature.cuda128.pypi-options]
extra-index-urls = ["https://download.pytorch.org/whl/cu128"]

[tool.pixi.environments]
default = { features = ["cuda13"] }
cu128 = { features = ["cuda128"] }

[tool.pixi.pypi-dependencies]
miniworld = { path = ".", editable = true }
team_gm = { path = "libs/team-gm", editable = true }
# miniworld-engine (formerly miniworld-kernels) is now an upstream package, not a
# nested submodule. team-gm consumes it as a uv git dep, but uv/pixi does NOT make
# [tool.uv.sources] transitive through the editable team_gm path dep, so MiniWorld
# must declare the git source itself for team_gm's `miniworld-engine` requirement to
# resolve. Pin matches team-gm exp/miniworld (f3236c2) -> engine rev 31d96e7.
miniworld-engine = { git = "ssh://git@github.com/SanggeunParrk/miniworld-engine.git", rev = "31d96e7" }

[tool.pixi.dependencies]
pytest = ">=8.3.5,<9"
python = "~=3.10.16"
ruff = ">=0.11.6,<0.12"
pyright = ">=1.1.406,<1.2"
ipykernel = ">=7.1.0,<8"
matplotlib = ">=3.10.7,<4"
pandas = ">=2.3.3,<3"
pyarrow = ">=18,<19"
tqdm = ">=4.67.1,<5"
click = ">=8.3.1,<9"
biopython = ">=1.87,<2"

[tool.ruff.lint.per-file-ignores]
"scripts/*" = ["D", "ANN201", "S101", "INP001", "FBT001", "PLC0415", "C901"]
"src/miniworld/modules/kernels/*" = ["N806", "N803", "ANN", "ARG001", "D"]
"src/miniworld/data/pipeline/msa.py" = ["N802","N803"]
"src/miniworld/utils/structure/se3.py" = ["N802","N803", "RET504","E741"]


[tool.ruff]
line-length = 89
target-version = "py310"


[tool.pyright]
include = ["src/miniworld"]
exclude = ["libs", "scratchpad_logs", "docs", "tests/artifacts"]
enableReachabilityAnalysis = false

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