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pyproject.toml
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pyproject.toml
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[tool.poetry]
name = "janus-core"
version = "0.6.4.1"
description = "Tools for machine learnt interatomic potentials"
authors = [
"Elliott Kasoar",
"Federica Zanca",
"Patrick Austin",
"David Mason",
"Jacob Wilkins",
"Alin M. Elena",
]
readme = "README.md"
packages = [{include = "janus_core"}]
classifiers = [
"Programming Language :: Python",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: BSD License",
"Natural Language :: English",
"Development Status :: 3 - Alpha",
]
repository = "https://github.com/stfc/janus-core/"
documentation = "https://stfc.github.io/janus-core/"
[tool.poetry.scripts]
janus = "janus_core.cli.janus:app"
[tool.poetry.dependencies]
ase = "^3.23"
codecarbon = "^2.5.0"
mace-torch = "0.3.6"
numpy = "^1.26.4"
phonopy = "^2.23.1"
python = "^3.9"
pyyaml = "^6.0.1"
rich = "^13.9.1"
seekpath = "^1.9.7"
spglib = "^2.3.0"
torch = ">= 2.1, <= 2.2" # Range required for dgl
torch-dftd = "0.4.0"
typer = "^0.12.5"
typer-config = "^1.4.0"
alignn = { version = "2024.5.27", optional = true }
chgnet = {version = "0.3.8", optional = true}
dgl = { version = "2.1.0", optional = true } # Pin due to matgl installation issues
matgl = { version = "1.1.3", optional = true}
sevenn = { version = "0.9.3", optional = true }
torchdata = {version = "0.7.1", optional = true} # Pin due to dgl issue
torch_geometric = { version = "^2.5.3", optional = true }
ruff = "^0.5.7"
[tool.poetry.extras]
all = ["alignn", "chgnet", "matgl", "dgl", "torchdata", "sevenn", "torch_geometric"]
alignn = ["alignn"]
chgnet = ["chgnet"]
m3gnet = ["matgl", "dgl", "torchdata"]
sevennet = ["sevenn", "torch_geometric"]
[tool.poetry.group.dev.dependencies]
coverage = {extras = ["toml"], version = "^7.4.1"}
pgtest = "^1.3.2"
pytest = "^8.0"
pytest-cov = "^4.1.0"
tox = "^4.12.1"
wheel = "^0.42"
[tool.poetry.group.pre-commit]
optional = true
[tool.poetry.group.pre-commit.dependencies]
pre-commit = "^3.6.0"
ruff = "^0.5.6"
[tool.poetry.group.docs]
optional = true
[tool.poetry.group.docs.dependencies]
furo = "^2024.1.29"
markupsafe = "<2.1"
numpydoc = "^1.6.0"
sphinx = "^7.2.6"
sphinxcontrib-contentui = "^0.2.5"
sphinxcontrib-details-directive = "^0.1"
sphinx-copybutton = "^0.5.2"
[build-system]
requires = ["poetry-core"]
build-backend = "poetry.core.masonry.api"
[tool.pytest.ini_options]
# Configuration for [pytest](https://docs.pytest.org)
python_files = "test_*.py"
addopts = '--cov-report xml'
pythonpath = ["."]
[tool.coverage.run]
# Configuration of [coverage.py](https://coverage.readthedocs.io)
# reporting which lines of your plugin are covered by tests
source=["janus_core"]
[tool.ruff]
exclude = ["conf.py"]
target-version = "py39"
[tool.ruff.lint]
# Ignore complexity
ignore = ["C901"]
select = [
# flake8-bugbear
"B",
# pylint
"C", "R",
# pydocstyle
"D",
# pycodestyle
"E", "W",
# Pyflakes
"F",
# pyupgrade
"I",
# pep8-naming
"N",
# isort
"UP",
]
[tool.ruff.lint.isort]
force-sort-within-sections = true
[tool.ruff.lint.pydocstyle]
convention = "numpy"
[tool.ruff.lint.pylint]
max-args = 10
[tool.ruff.lint.pyupgrade]
keep-runtime-typing = false
[tool.numpydoc_validation]
# report on all checks, except the below
checks = [
"all",
"EX01",
"SA01",
"ES01",
]
# Don't report on objects that match any of these regex
exclude = [
".__weakref__$",
".__repr__$",
]