gnu: Add python-ase@3.25.0.

* gnu/packages/python-science.scm (python-ase): New variable.

Change-Id: If868c0e83cf04f9d0c3108304ec77619e28ee2d4
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Danny Milosavljevic 2025-05-25 21:23:24 +02:00
parent 057957c549
commit 1e9def3dac
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@ -4836,6 +4836,35 @@ applications.")
neuronal models")
(license license:bsd-3)))
(define-public python-ase
(package
(name "python-ase")
(version "3.25.0")
(source
(origin
(method url-fetch)
(uri (pypi-uri "ase" version))
(sha256
(base32 "1hk2r5042cs9shqv49w0jvf65wkyq74s6vc5drfz1275kz5ghk1p"))))
(build-system pyproject-build-system)
(arguments
(list #:test-flags
#~(list ;; DeprecationWarning.
"--deselect"
"ase/test/fio/test_espresso.py::test_pw_input_write_nested_flat"
;; UserWarning.
"--deselect"
"ase/test/fio/test_espresso.py::TestConstraints::test_fix_scaled")))
(propagated-inputs (list python-matplotlib python-numpy python-scipy))
(native-inputs (list python-pytest python-pytest-xdist python-setuptools
python-wheel))
(inputs (list spglib))
(home-page "https://wiki.fysik.dtu.dk/ase/")
(synopsis "Atomic Simulation Environment")
(description "This package provides a set of tools and Python modules for
setting up, manipulating, running, visualizing and analyzing atomistic
simulations.")
(license license:lgpl2.1+)))
(define-public snakemake
(package
(name "snakemake")