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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["flit_core >=3.4,<4"]
build-backend = "flit_core.buildapi"
[project]
name = "oteapi-optimade"
authors = [
{name = "Casper Welzel Andersen", email = "[email protected]"},
]
description = "OTE-API Plugin for OPTIMADE."
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
"Development Status :: 2 - Pre-Alpha",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
# "Framework :: OTEAPI",
"Environment :: Plugins",
"Natural Language :: English",
"Operating System :: OS Independent",
]
keywords = ["OTE", "OPTIMADE", "OTEAPI"]
requires-python = ">=3.9"
dynamic = ["version"]
dependencies = [
# Pytest runs, end in Segmentation Fault for dlite-python versions >0.5.23
"DLite-Python <=0.5.23; python_version<'3.13'", # DLite is not yet compatible with Python 3.13
"eval-type-backport ~=0.2.0",
"numpy <2", # Required by DLite-Python
"optimade[server] ~=1.1",
"oteapi-core ~=0.7.0.dev2",
# "oteapi-dlite >=0.2.0,<1",
"oteapi-dlite-Mod >=0.2.0,<1",
"requests ~=2.32",
"typing-extensions ~=4.12; python_version < '3.10'",
]
[project.optional-dependencies]
examples = [
"jupyter ~=1.1",
"otelib ~=0.5.0.dev0",
]
doc = [
"mike ~=2.1",
"mkdocs >=1.5.3,<1.7",
"mkdocs-awesome-pages-plugin ~=2.9",
"mkdocs-jupyter >=0.24.8,<0.26.0",
"mkdocs-material >=9.5.5,<10",
"mkdocstrings[python] >=0.26,<0.28",
"oteapi-optimade[examples]",
]
test = [
"pytest ~=8.3",
"pytest-cov >=5,<7",
"pyyaml ~=6.0",
"requests-mock ~=1.12",
]
pre-commit = ["pre-commit >=3.8,<5.0"]
dev = ["oteapi-optimade[doc,examples,pre-commit,test]"]
[project.urls]
Home = "https://github.com/SINTEF/oteapi-optimade"
Documentation = "https://SINTEF.github.io/oteapi-optimade"
Source = "https://github.com/SINTEF/oteapi-optimade"
"Issue Tracker" = "https://github.com/SINTEF/oteapi-optimade/issues"
Changelog = "https://github.com/SINTEF/oteapi-optimade/blob/main/CHANGELOG.md"
Package = "https://pypi.org/project/oteapi-optimade"
[project.entry-points."oteapi.filter"]
"oteapi_optimade.optimade" = "oteapi_optimade.strategies.filter:OPTIMADEFilterStrategy"
"oteapi_optimade.OPTIMADE" = "oteapi_optimade.strategies.filter:OPTIMADEFilterStrategy"
"oteapi_optimade.OPTiMaDe" = "oteapi_optimade.strategies.filter:OPTIMADEFilterStrategy"
[project.entry-points."oteapi.parse"]
"oteapi_optimade.parser/optimade" = "oteapi_optimade.strategies.parse:OPTIMADEParseStrategy"
"oteapi_optimade.parser/OPTIMADE" = "oteapi_optimade.strategies.parse:OPTIMADEParseStrategy"
"oteapi_optimade.parser/OPTiMaDe" = "oteapi_optimade.strategies.parse:OPTIMADEParseStrategy"
"oteapi_optimade.parser/optimade/dlite" = "oteapi_optimade.dlite.parse:OPTIMADEDLiteParseStrategy"
"oteapi_optimade.parser/OPTIMADE/dlite" = "oteapi_optimade.dlite.parse:OPTIMADEDLiteParseStrategy"
"oteapi_optimade.parser/OPTiMaDe/dlite" = "oteapi_optimade.dlite.parse:OPTIMADEDLiteParseStrategy"
"oteapi_optimade.parser/optimade/DLite" = "oteapi_optimade.dlite.parse:OPTIMADEDLiteParseStrategy"
"oteapi_optimade.parser/OPTIMADE/DLite" = "oteapi_optimade.dlite.parse:OPTIMADEDLiteParseStrategy"
"oteapi_optimade.parser/OPTiMaDe/DLite" = "oteapi_optimade.dlite.parse:OPTIMADEDLiteParseStrategy"
[project.entry-points."oteapi.resource"]
"oteapi_optimade.optimade/structures" = "oteapi_optimade.strategies.resource:OPTIMADEResourceStrategy"
"oteapi_optimade.OPTIMADE/structures" = "oteapi_optimade.strategies.resource:OPTIMADEResourceStrategy"
"oteapi_optimade.OPTiMaDe/structures" = "oteapi_optimade.strategies.resource:OPTIMADEResourceStrategy"
[tool.flit.module]
name = "oteapi_optimade"
[tool.flit.sdist]
exclude = [
".github/",
"tests/",
".gitignore",
".pre-commit-config.yaml",
]
[tool.mypy]
python_version = "3.9"
ignore_missing_imports = true
scripts_are_modules = true
warn_unused_configs = true
show_error_codes = true
allow_redefinition = true
enable_error_code = ["ignore-without-code", "redundant-expr", "truthy-bool"]
warn_unreachable = true
plugins = ["pydantic.mypy"]
[tool.ruff.lint]
extend-select = [
"B", # flake8-bugbear
"I", # isort
"ARG", # flake8-unused-arguments
"C4", # flake8-comprehensions
"EM", # flake8-errmsg
"ICN", # flake8-import-conventions
"G", # flake8-logging-format
"PGH", # pygrep-hooks
"PIE", # flake8-pie
"PL", # pylint
"PT", # flake8-pytest-style
"PTH", # flake8-use-pathlib
"RET", # flake8-return
"RUF", # Ruff-specific
"SIM", # flake8-simplify
"T20", # flake8-print
"YTT", # flake8-2020
"EXE", # flake8-executable
"PYI", # flake8-pyi
]
ignore = [
"PLR", # Design related pylint codes
"EM101", # Using a literal string in error messages
"EM102", # Using f-strings in error messages
]
isort.required-imports = ["from __future__ import annotations"]
[tool.ruff.lint.per-file-ignores]
"docs/examples/**" = [
"I002", # required imports (e.g., from __future__ import annotations)
"T20", # print statements
]
"tests/**" = [
"T20", # print statements
]
[tool.pytest.ini_options]
minversion = "7.0"
addopts = "-rs --cov=oteapi_optimade --cov-report=term-missing:skip-covered --no-cov-on-fail"
filterwarnings = [
# Fail on any warning
"error",
]