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gnu: Add python-ase@3.25.0.
* gnu/packages/python-science.scm (python-ase): New variable. Change-Id: If868c0e83cf04f9d0c3108304ec77619e28ee2d4
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@ -4836,6 +4836,35 @@ applications.")
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neuronal models")
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(license license:bsd-3)))
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(define-public python-ase
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(package
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(name "python-ase")
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(version "3.25.0")
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(source
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(origin
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(method url-fetch)
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(uri (pypi-uri "ase" version))
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(sha256
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(base32 "1hk2r5042cs9shqv49w0jvf65wkyq74s6vc5drfz1275kz5ghk1p"))))
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(build-system pyproject-build-system)
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(arguments
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(list #:test-flags
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#~(list ;; DeprecationWarning.
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"--deselect"
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"ase/test/fio/test_espresso.py::test_pw_input_write_nested_flat"
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;; UserWarning.
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"--deselect"
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"ase/test/fio/test_espresso.py::TestConstraints::test_fix_scaled")))
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(propagated-inputs (list python-matplotlib python-numpy python-scipy))
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(native-inputs (list python-pytest python-pytest-xdist python-setuptools
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python-wheel))
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(inputs (list spglib))
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(home-page "https://wiki.fysik.dtu.dk/ase/")
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(synopsis "Atomic Simulation Environment")
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(description "This package provides a set of tools and Python modules for
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setting up, manipulating, running, visualizing and analyzing atomistic
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simulations.")
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(license license:lgpl2.1+)))
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(define-public snakemake
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(package
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(name "snakemake")
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