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pyproject.toml
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pyproject.toml
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[project]
name = "chemiscope"
dynamic = ["version"]
requires-python = ">=3.9"
dependencies = [
"numpy",
"ipywidgets>=7,<9",
]
readme = "python/README.md"
license = {text = "BSD-3-Clause"}
description = "Helpers to work with the chemiscope interactive structure/property explorer for materials and molecules"
authors = [
{name = "Guillaume Fraux", email = "[email protected]"},
]
keywords = ["visualization", "materials science", "chemistry", "molecules"]
classifiers = [
"Development Status :: 4 - Beta",
"Environment :: Console",
"Intended Audience :: Developers",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: BSD License",
"Operating System :: OS Independent",
"Topic :: Scientific/Engineering",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Visualization",
]
[project.urls]
homepage = "https://chemiscope.org"
documentation = "https://chemiscope.org/docs/"
repository = "https://github.com/lab-cosmo/chemiscope"
[project.scripts]
chemiscope-input = "chemiscope.main:main"
### ======================================================================== ###
[build-system]
requires = [
"setuptools",
"wheel",
"jupyterlab >=4.0",
]
build-backend = "setuptools.build_meta"
[tool.setuptools]
zip-safe = false
[tool.setuptools.dynamic]
version = {attr = "chemiscope.version.__version__"}
[tool.setuptools.packages.find]
where = ["python"]
include = ["chemiscope*"]
namespaces = false
### ======================================================================== ###
[tool.isort]
skip = "__init__.py"
profile = "black"
line_length = 88
indent = 4
include_trailing_comma = true
known_first_party = "chemiscope"
### ======================================================================== ###
[project.optional-dependencies]
explore = [
"dscribe",
"scikit-learn",
]
metatensor = [
"metatensor-operations >=0.3,<0.4",
"metatensor-torch >=0.6,<0.7"
]