From: Kei Kebreau <kkebreau@posteo.net>
To: 46107@debbugs.gnu.org
Cc: Kei Kebreau <kkebreau@posteo.net>
Subject: [bug#46107] [PATCH 1/6] gnu: Add spglib.
Date: Mon, 25 Jan 2021 16:20:42 -0500 [thread overview]
Message-ID: <20210125212042.4358-1-kkebreau@posteo.net> (raw)
* gnu/packages/chemistry.scm (spglib): New variable.
---
gnu/packages/chemistry.scm | 45 ++++++++++++++++++++++++++++++++++++++
1 file changed, 45 insertions(+)
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index ddbf5ca098..7a9b3069fa 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -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 +465,47 @@ 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 gnu-build-system)
+ (native-inputs
+ `(("autoconf" ,autoconf)
+ ("automake" ,automake)
+ ("libtool" ,libtool)))
+ (arguments
+ '(#:test-target "check"
+ #:phases
+ (modify-phases %standard-phases
+ (replace 'bootstrap
+ (lambda _
+ ;; These files are required by the Makefile, but not provided by
+ ;; the developers.
+ (for-each (lambda (file) (invoke "touch" file))
+ '("NEWS" "README" "AUTHORS"))
+ (invoke "autoreconf" "-vi"))))))
+ (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)))
--
2.29.2
next reply other threads:[~2021-01-25 21:22 UTC|newest]
Thread overview: 15+ messages / expand[flat|nested] mbox.gz Atom feed top
2021-01-25 21:20 Kei Kebreau [this message]
2021-01-25 21:22 ` [bug#46107] [PATCH 2/6] gnu: Add mmtf-cpp Kei Kebreau
2021-01-25 21:22 ` [bug#46107] [PATCH 3/6] gnu: Add molequeue Kei Kebreau
2021-01-25 22:18 ` Leo Famulari
2021-01-26 3:21 ` Kei
2021-01-25 21:22 ` [bug#46107] [PATCH 4/6] gnu: Add libmsym Kei Kebreau
2021-01-25 21:22 ` [bug#46107] [PATCH 5/6] gnu: Add avogadrolibs Kei Kebreau
2021-01-25 21:22 ` [bug#46107] [PATCH 6/6] gnu: Add avogadro2 Kei Kebreau
2021-01-25 22:19 ` Leo Famulari
2021-01-26 3:24 ` bug#46107: " Kei
2021-01-29 1:05 ` [bug#46107] " Leo Famulari
2021-01-29 16:28 ` kkebreau
2021-01-29 20:20 ` Leo Famulari
2021-01-25 22:17 ` [bug#46107] [PATCH 1/6] gnu: Add spglib Leo Famulari
2021-01-26 3:20 ` Kei
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