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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: -1.84 Authentication-Results: aspmx1.migadu.com; dkim=fail ("headers rsa verify failed") header.d=gmail.com header.s=20210112 header.b=qs1h1S9x; dmarc=fail reason="SPF not aligned (relaxed)" header.from=gmail.com (policy=none); 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: B8DB84C72 X-Spam-Score: -1.84 X-Migadu-Scanner: scn0.migadu.com X-TUID: m+sAw3MZMwSa From: Pierre-Antoine Bouttier * 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 ;;; Copyright © 2021 Ivan Gankevich ;;; Copyright © 2021 Jean-Baptiste Volatier +;;; Copyright © 2021 Pierre-Antoine Bouttier ;;; ;;; 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