;;; Copyright © 2018 Konrad Hinsen <konrad.hinsen@fastmail.net>
;;; Copyright © 2018 Kei Kebreau <kkebreau@posteo.net>
;;; Copyright © 2018 Efraim Flashner <efraim@flashner.co.il>
+;;; Copyright © 2018 Tobias Geerinckx-Rice <me@tobias.gr>
+;;; Copyright © 2020 Björn Höfling <bjoern.hoefling@bjoernhoefling.de>
;;;
;;; This file is part of GNU Guix.
;;;
#:use-module (guix utils)
#:use-module ((guix licenses) #:prefix license:)
#:use-module (guix download)
+ #:use-module (guix git-download)
#:use-module (gnu packages)
#:use-module (gnu packages algebra)
#:use-module (gnu packages boost)
#:use-module (gnu packages maths)
#:use-module (gnu packages pkg-config)
#:use-module (gnu packages python)
+ #:use-module (gnu packages python-xyz)
#:use-module (gnu packages qt)
#:use-module (gnu packages xml)
#:use-module (guix build-system cmake)
(package
(name "avogadro")
(version "1.2.0")
- (source (origin
- (method url-fetch)
- (uri (string-append "https://github.com/cryos/avogadro/archive/"
- version ".tar.gz"))
- (sha256
- (base32
- "02v4h6hi1m7ilv0apdf74a8l1cm6dxnxyqp0rdaidrp3i9pf6lv4"))
- (file-name (string-append name "-" version ".tar.gz"))
- (patches
- (search-patches "avogadro-eigen3-update.patch"
- "avogadro-python-eigen-lib.patch"
- "avogadro-boost148.patch"))))
+ (source
+ (origin
+ (method git-fetch)
+ (uri (git-reference
+ (url "https://github.com/cryos/avogadro.git")
+ (commit version)))
+ (sha256
+ (base32 "0258py3lkba85qhs5ynancinyym61vlp0zaq9yrfs3hhnhpzv9n2"))
+ (file-name (git-file-name name version))
+ (patches
+ (search-patches "avogadro-eigen3-update.patch"
+ "avogadro-python-eigen-lib.patch"
+ "avogadro-boost148.patch"))))
(build-system cmake-build-system)
(arguments
`(#:tests? #f
`(#:python ,python-2
;; No test suite
#:tests? #f))
- (home-page "http://dirac.cnrs-orleans.fr/DomainFinder")
+ (home-page "http://dirac.cnrs-orleans.fr/DomainFinder.html")
(synopsis "Analysis of dynamical domains in proteins")
(description "DomainFinder is an interactive program for the determination
and characterization of dynamical domains in proteins. It can infer dynamical
(version "3.0.11")
(source
(origin
- (method url-fetch)
- (uri (string-append "https://bitbucket.org/khinsen/"
- "nmoldyn3/downloads/nMOLDYN-"
- version ".tar.gz"))
+ (method git-fetch)
+ (uri (git-reference
+ (url "https://github.com/khinsen/nMOLDYN3")
+ (commit (string-append "v" version))))
+ (file-name (git-file-name name version))
(sha256
(base32
- "1mvmz3lkr217kdrd8cvdr1d82y58wp1403c9rnd943mijgq8xb5a"))))
+ "016h4bqg419p6s7bcx55q5iik91gqmk26hbnfgj2j6zl0j36w51r"))))
(build-system python-build-system)
(inputs
`(("python-matplotlib" ,(with-numpy-1.8 python2-matplotlib))
;; Show documentation as PDF
(("PREFERENCES\\['documentation_style'\\] = 'html'")
"PREFERENCES['documentation_style'] = 'pdf'") ))))))
- (home-page "http://dirac.cnrs-orleans.fr/nMOLDYN/")
+ (home-page "http://dirac.cnrs-orleans.fr/nMOLDYN.html")
(synopsis "Analysis software for Molecular Dynamics trajectories")
(description "nMOLDYN is an interactive analysis program for Molecular Dynamics
simulations. It is especially designed for the computation and decomposition of