* [bug#52124] [PATCH 0/1] Add n2p2-lib @ 2021-11-26 13:08 zimoun 2021-12-02 14:46 ` Mathieu Othacehe 2021-12-06 15:24 ` [bug#52124] [PATCH] gnu: " zimoun 0 siblings, 2 replies; 7+ messages in thread From: zimoun @ 2021-11-26 13:08 UTC (permalink / raw) To: 52124; +Cc: zimoun 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 ^ permalink raw reply [flat|nested] 7+ messages in thread
* [bug#52124] [PATCH 0/1] Add n2p2-lib 2021-11-26 13:08 [bug#52124] [PATCH 0/1] Add n2p2-lib zimoun @ 2021-12-02 14:46 ` Mathieu Othacehe 2021-12-02 15:54 ` zimoun 2021-12-06 15:24 ` [bug#52124] [PATCH] gnu: " zimoun 1 sibling, 1 reply; 7+ messages in thread From: Mathieu Othacehe @ 2021-12-02 14:46 UTC (permalink / raw) To: zimoun; +Cc: 52124 Hello zimoun, > This adds n2p2-lib. It is an example from Café Guix. The actual patch seems to be missing here. Thanks, Mathieu ^ permalink raw reply [flat|nested] 7+ messages in thread
* [bug#52124] [PATCH 0/1] Add n2p2-lib 2021-12-02 14:46 ` Mathieu Othacehe @ 2021-12-02 15:54 ` zimoun 0 siblings, 0 replies; 7+ messages in thread From: zimoun @ 2021-12-02 15:54 UTC (permalink / raw) To: Mathieu Othacehe; +Cc: 52124 Hi Mathieu, On Thu, 2 Dec 2021 at 15:46, Mathieu Othacehe <othacehe@gnu.org> wrote: > > This adds n2p2-lib. It is an example from Café Guix. > > The actual patch seems to be missing here. Thanks for noticing. I did a live demo at Café Guix [1] past friday (2021-11-26) and I ran out of time to complete. I try to send ASAP. :-) https://hpc.guix.info/events/2021/caf%C3%A9-guix/ Thanks, simon ^ permalink raw reply [flat|nested] 7+ messages in thread
* [bug#52124] [PATCH] gnu: Add n2p2-lib. 2021-11-26 13:08 [bug#52124] [PATCH 0/1] Add n2p2-lib zimoun 2021-12-02 14:46 ` Mathieu Othacehe @ 2021-12-06 15:24 ` zimoun 2022-05-03 12:38 ` [bug#52124] [PATCH 0/1] " zimoun 2022-05-05 21:28 ` bug#52124: " Ludovic Courtès 1 sibling, 2 replies; 7+ messages in thread From: zimoun @ 2021-12-06 15:24 UTC (permalink / raw) To: 52124; +Cc: othacehe, Pierre-Antoine Bouttier From: Pierre-Antoine Bouttier <pierre-antoine.bouttier@univ-grenoble-alpes.fr> * gnu/packages/maths.scm (n2p2-lib): New variable. --- gnu/packages/maths.scm | 55 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 55 insertions(+) diff --git a/gnu/packages/maths.scm b/gnu/packages/maths.scm index 83f31c1396..b08dc6fe67 100644 --- a/gnu/packages/maths.scm +++ b/gnu/packages/maths.scm @@ -48,6 +48,7 @@ ;;; Copyright © 2021 Paul A. Patience <paul@apatience.com> ;;; Copyright © 2021 Ivan Gankevich <i.gankevich@spbu.ru> ;;; Copyright © 2021 Jean-Baptiste Volatier <jbv@pm.me> +;;; Copyright © 2021 Pierre-Antoine Bouttier <pierre-antoine.bouttier@univ-grenoble-alpes.fr> ;;; ;;; This file is part of GNU Guix. ;;; @@ -1753,6 +1754,60 @@ (define-public netcdf-fortran (home-page (package-home-page netcdf)) (license (package-license netcdf)))) +(define-public n2p2-lib + (package + (name "n2p2-lib") + (version "2.1.4") + (source (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/CompPhysVienna/n2p2") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "1lw195ihpxwh08387i4gamk1glhalpq888q6nj8l5vswbgnrv1pq")))) + (build-system gnu-build-system) + (arguments + `(#:make-flags '("MODE=shared" "-C" "src") + #:phases + (modify-phases %standard-phases + (add-after 'unpack 'post-unpack + (lambda* (#:key inputs #:allow-other-keys) + (substitute* "src/makefile.gnu" + (("PROJECT_EIGEN=/usr/include/eigen3") + (string-append "PROJECT_EIGEN=" + (assoc-ref inputs "eigen") "/include/eigen3"))) + (substitute* "src/makefile.gnu" + (("-lblas") + (string-append "-L" + (assoc-ref inputs "openblas") "/lib -lopenblas"))))) + (delete 'configure) + (delete 'check) + (replace 'install + (lambda* (#:key outputs #:allow-other-keys) + (let* ((out (assoc-ref outputs "out")) + (bindir (string-append out "/bin")) + (libdir (string-append out "/lib")) + (incdir (string-append out "/include"))) + (for-each (lambda (f) (install-file f libdir)) + (find-files "../lib/" ".")) + (for-each (lambda (f) (install-file f incdir)) + (find-files "../include/" ".")))))))) + (inputs + `(("openmpi" ,openmpi) + ("gsl" ,gsl) + ("openblas" ,openblas) + ("eigen" ,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 +with the provided training tools.") + (home-page "https://compphysvienna.github.io/n2p2") + (license license:gpl3))) + (define-public nlopt (package (name "nlopt") base-commit: 9478a252509a93f3e7f486cbc549631185ba071d -- 2.33.1 ^ permalink raw reply related [flat|nested] 7+ messages in thread
* [bug#52124] [PATCH 0/1] Add n2p2-lib 2021-12-06 15:24 ` [bug#52124] [PATCH] gnu: " zimoun @ 2022-05-03 12:38 ` zimoun 2022-05-05 21:28 ` bug#52124: " Ludovic Courtès 1 sibling, 0 replies; 7+ messages in thread From: zimoun @ 2022-05-03 12:38 UTC (permalink / raw) To: 52124; +Cc: othacehe, ludo, Pierre-Antoine Bouttier Hi, On Mon, 06 Dec 2021 at 16:24, zimoun <zimon.toutoune@gmail.com> wrote: > From: Pierre-Antoine Bouttier <pierre-antoine.bouttier@univ-grenoble-alpes.fr> > > * gnu/packages/maths.scm (n2p2-lib): New variable. > --- > gnu/packages/maths.scm | 55 ++++++++++++++++++++++++++++++++++++++++++ > 1 file changed, 55 insertions(+) > > diff --git a/gnu/packages/maths.scm b/gnu/packages/maths.scm > index 83f31c1396..b08dc6fe67 100644 > --- a/gnu/packages/maths.scm > +++ b/gnu/packages/maths.scm Friendly ping about this patch#52124 [1]. 1: <http://issues.guix.gnu.org/issue/52124> Cheers, simon ^ permalink raw reply [flat|nested] 7+ messages in thread
* bug#52124: [PATCH 0/1] Add n2p2-lib 2021-12-06 15:24 ` [bug#52124] [PATCH] gnu: " zimoun 2022-05-03 12:38 ` [bug#52124] [PATCH 0/1] " zimoun @ 2022-05-05 21:28 ` Ludovic Courtès 2022-05-06 8:30 ` [bug#52124] " zimoun 1 sibling, 1 reply; 7+ messages in thread From: Ludovic Courtès @ 2022-05-05 21:28 UTC (permalink / raw) To: zimoun; +Cc: othacehe, 52124-done, Pierre-Antoine Bouttier [-- Attachment #1: Type: text/plain, Size: 367 bytes --] 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’. [-- Warning: decoded text below may be mangled, UTF-8 assumed --] [-- Attachment #2: Type: text/x-patch, Size: 2742 bytes --] 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 ^ permalink raw reply related [flat|nested] 7+ messages in thread
* [bug#52124] [PATCH 0/1] Add n2p2-lib 2022-05-05 21:28 ` bug#52124: " Ludovic Courtès @ 2022-05-06 8:30 ` zimoun 0 siblings, 0 replies; 7+ messages in thread From: zimoun @ 2022-05-06 8:30 UTC (permalink / raw) To: Ludovic Courtès Cc: Mathieu Othacehe, 52124-done, Pierre-Antoine Bouttier Hi, On Thu, 5 May 2022 at 23:28, Ludovic Courtès <ludo@gnu.org> wrote: > The ‘install’ phase was not installing anything, so I had to adjust it. > I also fixed a couple of other issues—patch below. Thanks. Sorry to not have catched the errors beforehand. Cheers, simon ^ permalink raw reply [flat|nested] 7+ messages in thread
end of thread, other threads:[~2022-05-06 8:31 UTC | newest] Thread overview: 7+ messages (download: mbox.gz / follow: Atom feed) -- links below jump to the message on this page -- 2021-11-26 13:08 [bug#52124] [PATCH 0/1] Add n2p2-lib zimoun 2021-12-02 14:46 ` Mathieu Othacehe 2021-12-02 15:54 ` zimoun 2021-12-06 15:24 ` [bug#52124] [PATCH] gnu: " zimoun 2022-05-03 12:38 ` [bug#52124] [PATCH 0/1] " zimoun 2022-05-05 21:28 ` bug#52124: " Ludovic Courtès 2022-05-06 8:30 ` [bug#52124] " zimoun
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