bug#52124: closed ([PATCH 0/1] Add n2p2-lib)

[GNU bug Tracking System]

Your message dated Thu, 05 May 2022 23:28:37 +0200
with message-id <87wnez654q.fsf_-_@gnu.org>
and subject line Re: bug#52124: [PATCH 0/1] Add n2p2-lib
has caused the debbugs.gnu.org bug report #52124,
regarding [PATCH 0/1] Add n2p2-lib
to be marked as done.

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52124: https://debbugs.gnu.org/cgi/bugreport.cgi?bug=52124
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> --- Begin Message ---
>
>
>
> Subject: 
>
> [PATCH 0/1] Add n2p2-lib
>
>
>
>
> Date: 
>
> Fri, 26 Nov 2021 14:08:24 +0100
>
>
>
>
> Hi,
>
> This adds n2p2-lib.  It is an example from Café Guix.
>
> Cheers,
> simon
>
>
> Pierre-Antoine Bouttier (1):
>   gnu: Add n2p2-lib.
>
>  gnu/packages/maths.scm | 55 ++++++++++++++++++++++++++++++++++++++++++
>  1 file changed, 55 insertions(+)
>
> -- 
> 2.33.1
>
>
>
>
> --- End Message ---
> --- Begin Message ---
>
>
>
> Subject: 
>
> Re: bug#52124: [PATCH 0/1] Add n2p2-lib
>
>
>
>
> Date: 
>
> Thu, 05 May 2022 23:28:37 +0200
>
>
>
>
> User-agent: 
>
> Gnus/5.13 (Gnus v5.13) Emacs/27.2 (gnu/linux)
>
>
>
>
> Hi,
>
> zimoun <zimon.toutoune@gmail.com> skribis:
>
> > From: Pierre-Antoine Bouttier <pierre-antoine.bouttier@univ-grenoble-alpes.fr>
> >
> > * gnu/packages/maths.scm (n2p2-lib): New variable.
>
> The ‘install’ phase was not installing anything, so I had to adjust it.
> I also fixed a couple of other issues—patch below.
>
> Finally applied, thanks!
>
> Ludo’.
>
> diff --git a/gnu/packages/maths.scm b/gnu/packages/maths.scm
> index 613b52f5aa..efa453659c 100644
> --- a/gnu/packages/maths.scm
> +++ b/gnu/packages/maths.scm
> @@ -1855,7 +1855,7 @@ (define-public netcdf-fortran
>  
>  (define-public n2p2-lib
>    (package
> -    (name "n2p2-lib")
> +    (name "n2p2")
>      (version "2.1.4")
>      (source (origin
>                (method git-fetch)
> @@ -1879,8 +1879,13 @@ (define-public n2p2-lib
>                                 (assoc-ref inputs "eigen") "/include/eigen3")))
>               (substitute* "src/makefile.gnu"
>                 (("-lblas")
> -                (string-append "-L"
> -                               (assoc-ref inputs "openblas") "/lib 
> -lopenblas")))))
> +                (string-append "-L" (assoc-ref inputs "openblas")
> +                               "/lib -lopenblas"))
> +               (("-march=native")
> +                ""))
> +             (substitute* "src/application/makefile"
> +               (("LDFLAGS=")
> +                "LDFLAGS=-Wl,-rpath='$$ORIGIN/../lib' "))))
>           (delete 'configure)
>           (delete 'check)
>           (replace 'install
> @@ -1889,23 +1894,23 @@ (define-public n2p2-lib
>                      (bindir (string-append out "/bin"))
>                      (libdir (string-append out "/lib"))
>                      (incdir (string-append out "/include")))
> +               (for-each (lambda (f) (install-file f bindir))
> +                         (find-files "bin" "^nnp-"))
>                 (for-each (lambda (f) (install-file f libdir))
> -                         (find-files "../lib/" "."))
> +                         (find-files "lib" "\\.so$"))
>                 (for-each (lambda (f) (install-file f incdir))
> -                         (find-files "../include/" "."))))))))
> +                         (find-files "include" "\\.h$"))))))))
>      (inputs
> -     `(("openmpi" ,openmpi)
> -       ("gsl" ,gsl)
> -       ("openblas" ,openblas)
> -       ("eigen" ,eigen)))
> +     (list openmpi gsl openblas eigen))
>      (synopsis "Neural network potentials for chemistry and physics")
>      (description "This package contains software that will allow you to use
>  existing neural network potential parameterizations to predict energies and
>  forces (with standalone tools but also in conjunction with the MD software
> -LAMMPS). In addition it is possible to train new neural network potentials
> +LAMMPS).  In addition it is possible to train new neural network potentials
>  with the provided training tools.")
> -    (home-page "https://compphysvienna.github.io/n2p2";)
> -    (license license:gpl3)))
> +    (home-page "https://compphysvienna.github.io/n2p2/";)
> +    (properties '((tunable? . #t)))        ;to benefit from SIMD code in Eigen
> +    (license license:gpl3+)))
>  
>  (define-public nlopt
>    (package
>
> --- End Message ---