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gnu: Add python-seekpath.
* gnu/packages/python-science.scm (python-seekpath): New variable. Change-Id: I8892e74d89112d8927c0a1d223962b9e86742f8b
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@@ -6603,6 +6603,41 @@ in C. This package provides Python bindings for spglib, allowing Python
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programs to find symmetry operations, identify space groups, and perform
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other symmetry-related operations on crystal structures.")
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(license license:bsd-3)))
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(define-public python-seekpath
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(package
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(name "python-seekpath")
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(version "2.1.0")
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(source
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(origin
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(method url-fetch)
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(uri (pypi-uri "seekpath" version))
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(sha256
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(base32 "1i2jhjc4ikd31v8wkxzfrvhwlv0dlzpkysf3lkafcql2c9wwbkii"))))
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(build-system pyproject-build-system)
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(arguments
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(list
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#:phases
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#~(modify-phases %standard-phases
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(replace 'check
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(lambda* (#:key tests? #:allow-other-keys)
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(when tests?
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(invoke "pytest" "-vv" "tests")))))))
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(propagated-inputs
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(list python-numpy
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python-scipy
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python-spglib))
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(native-inputs
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(list python-pytest
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python-setuptools))
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(home-page "https://github.com/giovannipizzi/seekpath")
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(synopsis "K-path finder for band structure calculations")
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(description
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"SeeK-path is a Python module to obtain band paths in the Brillouin zone
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of crystal structures. It automatically detects Bravais lattice types and
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generates k-point labels and band paths following crystallographic
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conventions.")
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(license license:expat)))
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;;;
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;;; Avoid adding new packages to the end of this file. To reduce the chances
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;;; of a merge conflict, place them above by existing packages with similar
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