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gnu: Add n2p2.

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* gnu/packages/maths.scm (n2p2): New variable.

Co-authored-by: Ludovic Courtès <ludo@gnu.org>
This commit is contained in:
Pierre-Antoine Bouttier 2021-12-06 16:24:22 +01:00 committed by Ludovic Courtès
parent 34dbbb9172
commit 6829d61bc5
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1 changed files with 60 additions and 0 deletions
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gnu/packages/maths.scm
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@ -49,6 +49,7 @@
;;; Copyright © 2021 Ivan Gankevich <i.gankevich@spbu.ru>
;;; Copyright © 2021 Jean-Baptiste Volatier <jbv@pm.me>
;;; Copyright © 2021 Guillaume Le Vaillant <glv@posteo.net>
;;; Copyright © 2021 Pierre-Antoine Bouttier <pierre-antoine.bouttier@univ-grenoble-alpes.fr>
;;;
;;; This file is part of GNU Guix.
;;;
@ -1852,6 +1853,65 @@ (define-public netcdf-fortran
(home-page (package-home-page netcdf))
(license (package-license netcdf))))
(define-public n2p2
(package
(name "n2p2")
(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"))
(("-march=native")
""))
(substitute* "src/application/makefile"
(("LDFLAGS=")
"LDFLAGS=-Wl,-rpath='$$ORIGIN/../lib' "))))
(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 bindir))
(find-files "bin" "^nnp-"))
(for-each (lambda (f) (install-file f libdir))
(find-files "lib" "\\.so$"))
(for-each (lambda (f) (install-file f incdir))
(find-files "include" "\\.h$"))))))))
(inputs
(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
with the provided training tools.")
(home-page "https://compphysvienna.github.io/n2p2/")
(properties '((tunable? . #t))) ;to benefit from SIMD code in Eigen
(license license:gpl3+)))
(define-public nlopt
(package
(name "nlopt")