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| author | Kei Kebreau <kkebreau@posteo.net> | 2021-01-22 21:32:41 -0500 |
|---|---|---|
| committer | Kei Kebreau <kkebreau@posteo.net> | 2021-01-25 22:21:28 -0500 |
| commit | ead609930f300c8bb274cc1659bb53441cf62df1 (patch) | |
| tree | 29c35cc5622b623d0f0963e6f3679d907bb7629d /gnu/packages/chemistry.scm | |
| parent | 59c03bd4f9aba7ccd90428508ad072f8db01b9ed (diff) | |
| download | guix-ead609930f300c8bb274cc1659bb53441cf62df1.tar.gz | |
gnu: Add spglib.
* gnu/packages/chemistry.scm (spglib): New variable.
Diffstat (limited to 'gnu/packages/chemistry.scm')
| -rw-r--r-- | gnu/packages/chemistry.scm | 49 |
1 files changed, 48 insertions, 1 deletions
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index ddbf5ca098..129d6c1abe 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -1,6 +1,6 @@ ;;; GNU Guix --- Functional package management for GNU ;;; 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 Tobias Geerinckx-Rice <me@tobias.gr> ;;; Copyright © 2020 Björn Höfling <bjoern.hoefling@bjoernhoefling.de> @@ -29,6 +29,7 @@ #:use-module (guix git-download) #:use-module (gnu packages) #:use-module (gnu packages algebra) + #:use-module (gnu packages autotools) #:use-module (gnu packages boost) #:use-module (gnu packages check) #:use-module (gnu packages compression) @@ -464,3 +465,49 @@ chemical data. It's a collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.") (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))) |