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| -rw-r--r-- | gnu/packages/python-science.scm | 29 |
1 files changed, 29 insertions, 0 deletions
diff --git a/gnu/packages/python-science.scm b/gnu/packages/python-science.scm index 291c4e03ce..5d4874671a 100644 --- a/gnu/packages/python-science.scm +++ b/gnu/packages/python-science.scm @@ -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") |