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