[bug#70336] [PATCH] gnu: Add python-libensemble.

[Nicolas Graves]

On 2024-04-11 09:42, Vinicius Monego wrote:

> * gnu/packages/maths.scm (python-libensemble): New variable.
>
> Change-Id: I45d4ba209af746f22f3f6c74a01063726478de0f
> ---
>  gnu/packages/maths.scm | 53 ++++++++++++++++++++++++++++++++++++++++++
>  1 file changed, 53 insertions(+)
>
> diff --git a/gnu/packages/maths.scm b/gnu/packages/maths.scm
> index 03760f3f3e..6f7e67329e 100644
> --- a/gnu/packages/maths.scm
> +++ b/gnu/packages/maths.scm
> @@ -839,6 +839,59 @@ (define-public glpk-4
>         (base32
>          "040sfaa9jclg2nqdh83w71sv9rc1sznpnfiripjdyr48cady50a2"))))))
>  
> +(define-public python-libensemble
> +  (package
> +    (name "python-libensemble")
> +    (version "1.2.2")
> +    (source
> +     (origin
> +       (method url-fetch)
> +       (uri (pypi-uri "libensemble" version))
> +       (sha256
> +        (base32 "0y46b8rk3dnnjnap76l80cj3ddkjcic1vcl706cajac19vnk8vlk"))))
> +    (build-system pyproject-build-system)
> +    (native-inputs (list ncurses
> +                         python-mock
> +                         python-mpi4py
> +                         python-pytest
> +                         python-pytest-cov
> +                         python-pytest-timeout))
> +    (propagated-inputs (list python-numpy
> +                             python-psutil
> +                             python-pydantic-2
> +                             python-pyyaml
> +                             python-tomli))
> +    (arguments
> +     (list
> +      #:phases
> +      #~(modify-phases %standard-phases
> +          (add-after 'unpack 'relax-psutil
> +            (lambda _
> +              (substitute* "setup.py"
> +                (("psutil>=5.9.4") "psutil>=5.9.2"))))
> +          (replace 'check
> +            (lambda* (#:key tests? #:allow-other-keys)
> +              (when tests?
> +                ;; These files require MPI and call subprocesses.
> +                (delete-file
> +                 "libensemble/tests/unit_tests/test_executor.py")
> +                (delete-file
> +                 "libensemble/tests/unit_tests/test_executor_gpus.py")
> +                ;; Run only unit tests, regression tests require MPI.
> +                (setenv "TERM" "xterm")
> +                ;; A very bad way to skip another MPI test.
> +                (substitute* "libensemble/tests/run-tests.sh"
> +                  (("export UNIT_TEST_MPI_SUBDIR=.*")
> +                   "export UNIT_TEST_MPI_SUBDIR=''"))
> +                ;; Run the test script.
> +                (invoke "bash" "libensemble/tests/run-tests.sh" "-u")))))))
> +    (home-page "https://github.com/Libensemble/libensemble";)
> +    (synopsis "Toolkit for dynamic ensembles of calculations")
> +    (description "@code{libensemble} is a a complete toolkit for dynamic

Just a little typo here (double a), otherwise LGTM.
guix lint only complains on archival, but it's fine.
built and rebuilt.

> +ensembles of calculations.  It connects @code{deciders} to experiments or
> +simulations.")
> +    (license license:bsd-3)))
> +
>  (define-public linasm
>    (package
>      (name "linasm")
>
> base-commit: 51de844a0ff6ea224367a384092896bce6848b9f

-- 
Best regards,
Nicolas Graves