From: Vincent Legoll <vincent.legoll@gmail.com>
To: 40691@debbugs.gnu.org
Cc: Vincent Legoll <vincent.legoll@gmail.com>
Subject: [bug#40691] [PATCH 1/3] gnu: Add tng.
Date: Mon, 4 May 2020 00:32:38 +0200 [thread overview]
Message-ID: <20200503223240.16408-1-vincent.legoll@gmail.com> (raw)
In-Reply-To: <b248e42f-39a6-1863-f35c-5b7027dd3974@gmail.com>
* gnu/packages/chemistry.scm (tng): New variable.
---
gnu/packages/chemistry.scm | 36 ++++++++++++++++++++++++++++++++++++
1 file changed, 36 insertions(+)
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index 855ae2df22..5b21e3309c 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -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 @@ is currently not actively maintained and works only with Python 2 and
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")
--
2.26.0
next prev parent reply other threads:[~2020-05-03 22:32 UTC|newest]
Thread overview: 30+ messages / expand[flat|nested] mbox.gz Atom feed top
2020-04-17 22:22 [bug#40691] [PATCH 0/1] gnu: Add gromacs Vincent Legoll
2020-04-17 22:24 ` [bug#40691] [PATCH] " Vincent Legoll
2020-04-17 22:48 ` [bug#40691] gromacs - WIP, submitted Vincent Legoll
2020-04-19 22:19 ` [bug#40691] [PATCH 0/1] gnu: Add gromacs Ludovic Courtès
2020-04-20 22:15 ` [bug#40691] [PATCH v2 1/1] " Vincent Legoll
2020-04-22 15:38 ` Ludovic Courtès
2020-04-23 13:07 ` [bug#40691] [PATCH v3 " Vincent Legoll
2020-04-23 19:52 ` Ludovic Courtès
2020-05-01 22:30 ` Vincent Legoll
2020-05-02 13:35 ` Ludovic Courtès
2020-05-02 13:46 ` [bug#40691] [PATCH v4 0/3] gnu: Add gromacs, tng & lmfit Vincent Legoll
2020-05-03 10:39 ` Ludovic Courtès
2020-05-03 22:31 ` [bug#40691] [PATCH v6 " Vincent Legoll
2020-05-04 8:40 ` bug#40691: " Ludovic Courtès
2020-05-02 13:48 ` [bug#40691] [PATCH 1/3] gnu: Add tng Vincent Legoll
2020-05-02 13:48 ` [bug#40691] [PATCH 2/3] gnu: Add lmfit Vincent Legoll
2020-05-02 13:48 ` [bug#40691] [PATCH 3/3] gnu: Add gromacs Vincent Legoll
2020-05-02 13:53 ` [bug#40691] [PATCH v4 0/3]: " Vincent Legoll
2020-05-02 16:43 ` [bug#40691] [PATCH 1/3] gnu: Add tng Vincent Legoll
2020-05-02 16:43 ` [bug#40691] [PATCH 2/3] gnu: Add lmfit Vincent Legoll
2020-05-03 10:43 ` Ludovic Courtès
2020-05-02 16:43 ` [bug#40691] [PATCH 3/3] gnu: Add gromacs Vincent Legoll
2020-05-03 10:46 ` Ludovic Courtès
2020-05-03 10:41 ` [bug#40691] [PATCH 1/3] gnu: Add tng Ludovic Courtès
2020-05-03 22:32 ` Vincent Legoll [this message]
2020-05-03 22:32 ` [bug#40691] [PATCH 2/3] gnu: Add lmfit Vincent Legoll
2020-05-03 22:32 ` [bug#40691] [PATCH 3/3] gnu: Add gromacs Vincent Legoll
2020-05-03 22:39 ` Vincent Legoll
2020-05-03 22:39 ` [bug#40691] [PATCH] " Vincent Legoll
2020-05-05 21:27 ` [bug#40691] Upstream patches are being merged Vincent Legoll
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