sampleworks/pyproject-hatch.toml at main · diff-use/sampleworks · GitHub

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

[project]
name = "sampleworks"
version = "0.1.0"
description = "Add a short description here"
authors = [
    { name = "K. Chrispens", email = "[email protected]" }
]
requires-python = ">= 3.11"
readme = "README.md"
license = { file = "LICENSE" }
dependencies = [
    "atomworks[ml]",
    "dotenv",
    "einx",
    "hydra-core",
    "jax",
    "jaxtyping",
    "matplotlib>=3.10.0",
    "numpy>=2.2.1",
    "omegaconf",
    "pandas>=2.2.3",
    "seaborn>=0.13.2",
    "torch>=2.5.1",
    "tqdm>=4.67.1",
    "gemmi>=0.6.7",
    "reciprocalspaceship>=1.0.3",
    "scipy>=1.15.1",
    "loguru",
]

[project.optional-dependencies]
dev = [
    "pytest>=7.0.0",
    "pytest-cov>=4.0.0",
    "ruff>=0.1.0",
    "mypy>=1.0.0",
]
test = [
    "pytest>=7.0.0",
    "pytest-cov>=4.0.0",
]

[tool.hatch.version]
path = "src/sampleworks/__init__.py"

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

[tool.hatch.build.targets.sdist]
include = [
    "/src",
    "/tests",
    "/README.md",
    "/LICENSE",
]

[tool.hatch.envs.default]
dependencies = [
    "pytest",
    "pytest-cov",
]

[tool.hatch.envs.default.scripts]
test = "pytest {args:tests}"
test-cov = "pytest --cov=sampleworks --cov-report=term-missing {args:tests}"
cov-report = [
    "pytest --cov=sampleworks --cov-report=html {args:tests}",
    "python -m http.server 8000 --directory htmlcov",
]

[tool.hatch.envs.lint]
detached = true
dependencies = [
    "ruff>=0.1.0",
    "mypy>=1.0.0",
]

[tool.hatch.envs.lint.scripts]
check = [
    "ruff check {args:.}",
    "mypy {args:src/sampleworks}",
]
fmt = [
    "ruff format {args:.}",
    "ruff check --fix {args:.}",
]

[tool.hatch.envs.boltz]
description = "Environment for molecular modeling with Boltz and RDKit"
dependencies = [
    "boltz",
    "cuequivariance-torch",
    "cuequivariance-ops-torch-cu12",
    "rdkit>=2025.3.6",
]

[tool.hatch.envs.boltz.scripts]
# Add custom scripts for this environment if needed
check-imports = "python -c 'import boltz; import rdkit; from cuequivariance_torch import *; print(\"All imports successful\")'"


[tool.ruff]
line-length = 100
target-version = "py311"

[tool.ruff.lint]
select = [
    "E",   # pycodestyle errors
    "W",   # pycodestyle warnings
    "F",   # pyflakes
    "I",   # isort
    "B",   # flake8-bugbear
    "C4",  # flake8-comprehensions
    "UP",  # pyupgrade
]
ignore = []

[tool.ruff.lint.per-file-ignores]
"__init__.py" = ["F401"]

[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = ["test_*.py"]
python_classes = ["Test*"]
python_functions = ["test_*"]
addopts = "-v"

[tool.mypy]
python_version = "3.11"
warn_return_any = true
warn_unused_configs = true
disallow_untyped_defs = false
ignore_missing_imports = true