gnu: Add tng.

* gnu/packages/chemistry.scm (tng): New variable.

Signed-off-by: Ludovic Courtès <ludo@gnu.org>
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Vincent Legoll 2020-05-04 00:32:38 +02:00 committed by Ludovic Courtès
parent 4a84deda74
commit 1c5604017b
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@ -4,6 +4,7 @@
;;; Copyright © 2018 Efraim Flashner <efraim@flashner.co.il>
;;; Copyright © 2018 Tobias Geerinckx-Rice <me@tobias.gr>
;;; Copyright © 2020 Björn Höfling <bjoern.hoefling@bjoernhoefling.de>
;;; Copyright © 2020 Vincent Legoll <vincent.legoll@gmail.com>
;;;
;;; This file is part of GNU Guix.
;;;
@ -300,6 +301,41 @@ (define-public nmoldyn
NumPy < 1.9.")
(license license:cecill)))
(define-public tng
(package
(name "tng")
(version "1.8.2")
(source (origin
(method git-fetch)
(uri (git-reference
(url "https://github.com/gromacs/tng.git")
(commit (string-append "v" version))))
(file-name (git-file-name name version))
(sha256
(base32
"1apf2n8nb34z09xarj7k4jgriq283l769sakjmj5aalpbilvai4q"))))
(build-system cmake-build-system)
(inputs
`(("zlib" ,zlib)))
(arguments
`(#:phases
(modify-phases %standard-phases
(add-after 'unpack 'remove-bundled-zlib
(lambda _
(delete-file-recursively "external")
#t))
(replace 'check
(lambda _
(invoke "../build/bin/tests/tng_testing")
#t)))))
(home-page "https://github.com/gromacs/tng")
(synopsis "Trajectory Next Generation binary format manipulation library")
(description "TRAJNG (Trajectory next generation) is a program library for
handling molecular dynamics (MD) trajectories. It can store coordinates, and
optionally velocities and the H-matrix. Coordinates and velocities are
stored with user-specified precision.")
(license license:bsd-3)))
(define-public openbabel
(package
(name "openbabel")