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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools>=61.0.0", "setuptools-scm>=8.0"]
build-backend = "setuptools.build_meta"
[project]
classifiers = [
"Intended Audience :: Developers",
"Operating System :: OS Independent",
"Programming Language :: Python",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"License :: OSI Approved :: MIT License",
]
name = "nomad-parser-orca"
description = "Nomad plugin for ORCA calculations"
version = "0.1.0"
readme = "README.md"
requires-python = ">=3.9"
authors = [
{ name = "Esma Boydas", email = "[email protected]" },
]
maintainers = [
{ name = "Esma Boydas", email = "[email protected]" },
]
license = { file = "LICENSE" }
dependencies = ["nomad-lab>=1.3.0", "nomad-simulations>=0.0.6",]
[project.urls]
Repository = "https://github.com/EBB2675/nomad-parser-orca"
[project.optional-dependencies]
dev = ["ruff", "pytest", "structlog"]
[tool.ruff]
# Exclude a variety of commonly ignored directories.
exclude = [
".bzr",
".direnv",
".eggs",
".git",
".git-rewrite",
".hg",
".mypy_cache",
".nox",
".pants.d",
".pytype",
".ruff_cache",
".svn",
".tox",
".venv",
"__pypackages__",
"_build",
"buck-out",
"build",
"dist",
"node_modules",
"venv",
]
# Same as Black.
line-length = 88
indent-width = 4
[tool.ruff.lint]
select = [
# pycodestyle
"E",
# Pyflakes
"F",
# pyupgrade
"UP",
# isort
"I",
# pylint
"PL",
]
ignore = [
"F403", # 'from module import *' used; unable to detect undefined names
]
fixable = ["ALL"]
# Allow unused variables when underscore-prefixed.
dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$"
# this is entirely optional, you can remove this if you wish to
[tool.ruff.format]
# use single quotes for strings.
quote-style = "single"
# indent with spaces, rather than tabs.
indent-style = "space"
# Like Black, respect magic trailing commas.
skip-magic-trailing-comma = false
# Like Black, automatically detect the appropriate line ending.
line-ending = "auto"
[tool.setuptools]
package-dir = { "" = "src" }
[tool.setuptools.packages.find]
where = ["src"]
[project.entry-points.'nomad.plugin']
parser_entry_point = "nomad_parser_orca.parsers:parser_entry_point"
schema_package_entry_point = "nomad_parser_orca.schema_packages:schema_package_entry_point"
[tool.cruft]
# Avoid updating workflow files, this leads to permissions issues
skip = [".github/*"]
[tool.uv]
index-url = "https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple"