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gnu: Add spglib.

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* gnu/packages/chemistry.scm (spglib): New variable.
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Kei Kebreau 2021-01-22 21:32:41 -05:00
parent 59c03bd4f9
commit ead609930f
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49
gnu/packages/chemistry.scm
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@ -1,6 +1,6 @@
;;; GNU Guix --- Functional package management for GNU ;;; GNU Guix --- Functional package management for GNU
;;; Copyright © 2018 Konrad Hinsen <konrad.hinsen@fastmail.net> ;;; Copyright © 2018 Konrad Hinsen <konrad.hinsen@fastmail.net>
;;; Copyright © 2018 Kei Kebreau <kkebreau@posteo.net> ;;; Copyright © 2018, 2021 Kei Kebreau <kkebreau@posteo.net>
;;; Copyright © 2018 Efraim Flashner <efraim@flashner.co.il> ;;; Copyright © 2018 Efraim Flashner <efraim@flashner.co.il>
;;; Copyright © 2018 Tobias Geerinckx-Rice <me@tobias.gr> ;;; Copyright © 2018 Tobias Geerinckx-Rice <me@tobias.gr>
;;; Copyright © 2020 Björn Höfling <bjoern.hoefling@bjoernhoefling.de> ;;; Copyright © 2020 Björn Höfling <bjoern.hoefling@bjoernhoefling.de>
@ -29,6 +29,7 @@ (define-module (gnu packages chemistry)
#:use-module (guix git-download) #:use-module (guix git-download)
#:use-module (gnu packages) #:use-module (gnu packages)
#:use-module (gnu packages algebra) #:use-module (gnu packages algebra)
#:use-module (gnu packages autotools)
#:use-module (gnu packages boost) #:use-module (gnu packages boost)
#:use-module (gnu packages check) #:use-module (gnu packages check)
#:use-module (gnu packages compression) #:use-module (gnu packages compression)
@ -464,3 +465,49 @@ (define-public openbabel
analyze, or store data from molecular modeling, chemistry, solid-state analyze, or store data from molecular modeling, chemistry, solid-state
materials, biochemistry, or related areas.") materials, biochemistry, or related areas.")
(license license:gpl2))) (license license:gpl2)))
(define-public spglib
(package
(name "spglib")
(version "1.16.0")
(source
(origin
(method git-fetch)
(uri (git-reference
(url "https://github.com/spglib/spglib")
(commit (string-append "v" version))))
(sha256
(base32 "1kzc956m1pnazhz52vspqridlw72wd8x5l3dsilpdxl491aa2nws"))
(file-name (git-file-name name version))))
(build-system cmake-build-system)
(arguments
'(#:test-target "check"
#:phases
(modify-phases %standard-phases
(add-after 'unpack 'patch-header-install-dir
(lambda _
;; As of the writing of this package, CMake and GNU build systems
;; install the header to two different location. This patch makes
;; the CMake build system's choice of header directory compatible
;; with the GNU build system's choice and with what avogadrolibs
;; expects.
;; See https://github.com/spglib/spglib/issues/75 and the relevant
;; part of https://github.com/OpenChemistry/avogadroapp/issues/97.
(substitute* "CMakeLists.txt"
(("\\$\\{CMAKE_INSTALL_INCLUDEDIR\\}" include-dir)
(string-append include-dir "/spglib")))
#t)))))
(home-page "https://spglib.github.io/spglib/index.html")
(synopsis "Library for crystal symmetry search")
(description "Spglib is a library for finding and handling crystal
symmetries written in C. Spglib can be used to:
@enumerate
@item Find symmetry operations
@item Identify space-group type
@item Wyckoff position assignment
@item Refine crystal structure
@item Find a primitive cell
@item Search irreducible k-points
@end enumerate")
(license license:bsd-3)))