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pyproject.toml
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[tool.poetry]
name = "aimnet"
version = "0.0.1"
description = "AIMNet Machine Learned Interatomic Potential"
authors = ["Roman Zubatyuk <[email protected]>"]
repository = "https://github.com/isayevlab/aimnetcentral"
documentation = "https://isayevlab.github.io/aimnetcentral/"
readme = "README.md"
packages = [
{include = "aimnet"}
]
[tool.poetry.scripts]
aimnet2pysis = "aimnet.calculators.aimnet2pysis:main"
aimnet = "aimnet.cli:cli"
aimnet-clear-models-cache = "aimnet.calculators.model_registry:clear_assets"
[tool.poetry.dependencies]
python = ">=3.10,<4.0"
torch = ">=2.4"
pyyaml = "^6.0.2"
numpy = "<2.0"
numba = "^0.60.0"
requests = "^2.32.3"
click = "^8.1.7"
omegaconf = "^2.3.0"
wandb = "^0.18.5"
jinja2 = "^3.1.4"
h5py = "^3.12.1"
pytorch-ignite = "^0.5.1"
ase = "3.22.1"
[tool.poetry.group.dev.dependencies]
pytest = "^7.2.0"
pytest-cov = "^4.0.0"
deptry = "^0.16.2"
mypy = "^1.5.1"
pre-commit = "^3.4.0"
tox = "^4.11.1"
[tool.poetry.group.docs.dependencies]
mkdocs = "^1.4.2"
mkdocs-material = "^9.2.7"
mkdocstrings = {extras = ["python"], version = "^0.26.1"}
[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"
[tool.mypy]
files = ["aimnet"]
check_untyped_defs = false # Optional: don't check untyped function definitions
ignore_missing_imports = true # Optional: ignore external imports
strict = false # Ensure no strict type checking
disable_error_code = ["import-untyped"]
[tool.pytest.ini_options]
testpaths = ["tests"]
[tool.ruff]
target-version = "py39"
line-length = 120
fix = true
lint.select = [
# flake8-2020
"YTT",
# flake8-bandit
"S",
# flake8-bugbear
"B",
# flake8-builtins
"A",
# flake8-comprehensions
"C4",
# flake8-debugger
"T10",
# flake8-simplify
"SIM",
# isort
"I",
# mccabe
"C90",
# pycodestyle
"E", "W",
# pyflakes
"F",
# pygrep-hooks
"PGH",
# pyupgrade
"UP",
# ruff
"RUF",
# tryceratops
"TRY",
]
lint.ignore = [
# LineTooLong
"E501",
# DoNotAssignLambda
"E731",
#
"UP006", "UP035",
"TRY003",
"C901",
"PGH003",
"S101"
]
[tool.ruff.format]
preview = true
[tool.coverage.report]
skip_empty = true
[tool.coverage.run]
branch = true
source = ["aimnet"]
[tool.deptry.per_rule_ignores]
DEP001 = ["ase", "pysisyphus"]
DEP003 = ["ase", "pysisyphus"]
DEP004 = ["ase", "pysisyphus"]