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63 lines
1.4 KiB
63 lines
1.4 KiB
[build-system]
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requires = ["hatchling"]
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build-backend = "hatchling.build"
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[project]
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name = "grogupy"
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version = "1.0.0"
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authors = [
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{ name="Laszlo Oroszlany", email="laszlo.oroszlany@ttk.elte.hu" },
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{ name="Daniel Pozsar", email="danielpozsar@student.elte.hu" },
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]
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description = "Relativistic magnetic interactions from non-orthogonal basis sets"
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readme = "README.md"
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kewords = [
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"DFT",
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"physics",
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"grogu",
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"magnetic interactions",
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"Siesta"
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]
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requires-python = ">=3.9"
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dependencies = [
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"numpy==1.24.4",
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"scipy",
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"sisl==0.14.3",
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"netcdf4==1.7.2",
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"openmpi",
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"mpi4py",
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"threadpoolctl"
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]
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classifiers = [
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"Development Status :: 3 - Alpha",
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"Programming Language :: Python",
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"Programming Language :: Python :: 3.9",
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"Programming Language :: Python :: 3 :: Only",
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"Topic :: Scientific/Engineering :: Physics",
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"License :: OSI Approved :: MIT License",
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"Operating System :: OS Independent",
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]
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[project.optional-dependencies]
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tqdm = ["tqdm"]
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[project.scripts]
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grogupy = "grogupy.grogu:main"
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[project.urls]
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Homepage = "https://gitea.vo.elte.hu/et209d/grogu"
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Documentation = "https://gitea.vo.elte.hu/et209d/grogu"
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Repository = "https://gitea.vo.elte.hu/et209d/grogu"
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Issues = "https://gitea.vo.elte.hu/et209d/grogu"
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[tool.pytest.ini_options]
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pythonpath = [
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"src/grogupy/"
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]
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addopts = [
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"--import-mode=importlib",
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# "--cov",
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"--doctest-modules",
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]
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