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| -rw-r--r-- | gnu/packages/chemistry.scm | 36 |
1 files changed, 36 insertions, 0 deletions
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") |