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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools>=65", "cython", "numpy>=2.0.1", "wheel"]
build-backend = "setuptools.build_meta"
[tool.setuptools]
package-dir = {"" = "src"}
license-files = ["LICENSE", "src/molara/Structure/periodic_table_copyright"]
[tool.setuptools.dynamic]
version = {"attr" = "molara.__version__"}
[tool.cibuildwheel.linux]
skip = ["*musllinux*"]
[tool.setuptools.package-data]
molara = ["py.typed"]
[project]
name = "Molara"
description = "A visualisation tool for chemical structures."
authors = [
{name = "Michel Heinz"},
{name = "Gereon Feldmann"},
{name = "Adrian Usler", email = "adrian.usler@rwth-aachen.de"},
{name = "Alexander Bonkowski", email = "alexander.bonkowski@rwth-aachen.de"},
]
maintainers = [
{name = "Michel Heinz, Gereon Feldmann, Adrian Usler, Alexander Bonkowski"},
]
dependencies = [
"PyOpenGL>=3.1.6",
"PySide6>=6.3.0", # tests fail below
"matplotlib>=3.6.2", # see https://github.com/matplotlib/matplotlib/pull/24158
"numpy>=1.22",
"pyrr>=0.10.3",
"scipy>=1.7.0",
]
requires-python = ">=3.10"
readme = "README.md"
license = {file = "LICENSE"}
keywords = ["analysis, science, structure, visualisation"]
classifiers = [
"Development Status :: 2 - Pre-Alpha",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
"Operating System :: OS Independent",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Visualization",
"Topic :: Software Development :: Libraries :: Python Modules",
]
dynamic = ["version"]
[project.urls]
Repo = "https://github.com/Molara-Lab/Molara"
[project.optional-dependencies]
doc = [
"sphinx>=4",
"sphinx_rtd_theme>=1",
"myst-parser"
]
tests = [
"pytest>=7",
"pytest-qt>=4",
"pytest-xvfb>=3",
"pytest-cov>=5",
"pytest-split>=0.8.0",
]
dev = [
"cython",
"mypy>=1",
"pre-commit>=3",
"ruff>=0.5.0",
"molara[doc]",
]
strict = [
"PySide6==6.7.3",
"numpy==2.1.1",
"pyrr==0.10.3",
"scipy==1.14.1",
"cython==3.0.11",
]
compchem = [
"cclib>=1.7",
]
crystal = [
"pymatgen>=2024",
"ase>=3.23",
]
[project.scripts]
molara = "molara.__main__:main"
[tool.coverage.run]
source = ["src/*"]
[tool.ruff]
exclude = ["ui_*",]
target-version = "py310"
line-length = 120
lint.select = ["ALL"]
lint.ignore = [
"ANN101", # Missing type annotation for `self` in method
"ERA001", # Found commented-out code
"D203", # 1 blank line required before class docstring (incompatible with D211)
"D213", # Multi-line docstring summary should start at the second line (incompatible with D212)
"FBT001", # Boolean-typed positional argument in function definition
"FBT002", # Boolean default positional argument in function definition
"INP001", # File {name} is part or an implicit namespace package. Add an `__init__.py`.
"PTH100", # `os.path.abspath()` should be replaced by `Path.resolve()`
"PTH123", # `open()` should be replaced by `Path.open()`
"S101", # Use of assert detected
]
[tool.mypy]
exclude = ["ui_*"]
ignore_missing_imports = true
no_implicit_optional = false
[tool.pyright]
typeCheckingMode = "off"
reportPossiblyUnboundVariable = true
reportUnboundVariable = true
reportMissingImports = false
reportMissingModuleSource = false
reportInvalidTypeForm = false
exclude = ["tests"]
ignore = ["**/ui_*"]
[tool.codespell]
ignore-words-list = "nd,te,TITEL"
check-filenames = true
[tool.cythonize]
# Specify the files to be compiled by Cython
modules = [
"src/molara/eval/aos.pyx",
"src/molara/eval/aos.pxd",
"src/molara/eval/mos.pyx",
"src/molara/eval/mos.pxd",
"src/molara/rendering/cylinder.pyx",
"src/molara/rendering/sphere.pyx",
"src/molara/rendering/matrices.pyx",
"src/molara/tools/mathtools.pyx",
]
# Optional: Specify include directories
include-dirs = [
"",
"{env:NUMPY_INCLUDE}",
]