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Thu, 05 May 2022 17:29:02 -0400 Received: from debbugs.gnu.org ([209.51.188.43]:52743) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1nmj1y-0002y2-8S for guix-patches@gnu.org; Thu, 05 May 2022 17:29:02 -0400 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1nmj1y-0000SW-5x for guix-patches@gnu.org; Thu, 05 May 2022 17:29:02 -0400 Subject: bug#52124: [PATCH 0/1] Add n2p2-lib Resent-From: Ludovic =?UTF-8?Q?Court=C3=A8s?= Original-Sender: "Debbugs-submit" Resent-To: guix-patches@gnu.org Resent-Date: Thu, 05 May 2022 21:29:01 +0000 Resent-Message-ID: Resent-Sender: help-debbugs@gnu.org X-GNU-PR-Message: cc-closed 52124 X-GNU-PR-Package: guix-patches X-GNU-PR-Keywords: patch To: zimoun Cc: othacehe@gnu.org, 52124-done@debbugs.gnu.org, Pierre-Antoine Bouttier Mail-Followup-To: 52124@debbugs.gnu.org, ludo@gnu.org, zimon.toutoune@gmail.com Received: via spool by 52124-done@debbugs.gnu.org id=D52124.16517861281740 (code D ref 52124); 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aspmx1.migadu.com; dkim=fail ("headers rsa verify failed") header.d=gnu.org header.s=fencepost-gnu-org header.b=lyjMJCnc; dmarc=pass (policy=none) header.from=gnu.org; spf=pass (aspmx1.migadu.com: domain of "guix-patches-bounces+larch=yhetil.org@gnu.org" designates 209.51.188.17 as permitted sender) smtp.mailfrom="guix-patches-bounces+larch=yhetil.org@gnu.org" X-Migadu-Spam-Score: -1.39 Authentication-Results: aspmx1.migadu.com; dkim=fail ("headers rsa verify failed") header.d=gnu.org header.s=fencepost-gnu-org header.b=lyjMJCnc; dmarc=pass (policy=none) header.from=gnu.org; spf=pass (aspmx1.migadu.com: domain of "guix-patches-bounces+larch=yhetil.org@gnu.org" designates 209.51.188.17 as permitted sender) smtp.mailfrom="guix-patches-bounces+larch=yhetil.org@gnu.org" X-Migadu-Queue-Id: B42692B50C X-Spam-Score: -1.39 X-Migadu-Scanner: scn1.migadu.com X-TUID: 5vz7Q3xFHoqI --=-=-= Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi, zimoun skribis: > From: Pierre-Antoine Bouttier > > * gnu/packages/maths.scm (n2p2-lib): New variable. The =E2=80=98install=E2=80=99 phase was not installing anything, so I had t= o adjust it. I also fixed a couple of other issues=E2=80=94patch below. Finally applied, thanks! Ludo=E2=80=99. --=-=-= Content-Type: text/x-patch Content-Disposition: inline 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 --=-=-=--