mlipaudit/pyproject.toml at main · instadeepai/mlipaudit · GitHub

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[project]
name = "mlipaudit"
version = "0.1.1"
description = "Library and CLI tool for benchmarking ML Interatomic Potentials"
readme = "README.md"
authors = [
    { name = "InstaDeep", email = "placeholder@instadeep.com" }
]
requires-python = ">=3.11"
dependencies = [
    "huggingface-hub>=0.33.4",
    "mdtraj>=1.10.3",
    "mlip>=0.1.6",
    "scikit-learn>=1.7.0",
    "streamlit>=1.46.1",
    "vl-convert-python>=1.8.0",
    "mdtraj>=1.10.3",
    "tmtools>=0.2.0",
    "jax-md>=0.2.26",
]

[project.scripts]
mlipaudit = "mlipaudit.main:main"

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

[project.optional-dependencies]
cuda = [
    "mlip[cuda]>=0.1.6",
]

[dependency-groups]
dev = [
    "notebook>=7.4.4",
    "pytest>=8.4.1",
    "pre-commit>=4.1.0",
    "pytest-mock>=3.14.1",
    "sphinx>=8.1.3",
    "furo>=2025.7.19",
    "pytest-cov>=6.2.1",
    "sphinx-subfigure>=0.2.4",
]

# Omitting files related to CLI from test coverage
[tool.coverage.run]
omit = [
    "main.py",
    "app.py",
    "benchmarks_cli.py"
]

[project.urls]
"Homepage" = "https://github.com/instadeepai/mlipaudit/"