@@ -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")
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(+) base-commit: 9478a252509a93f3e7f486cbc549631185ba071d