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* [bug#46107] [PATCH 1/6] gnu: Add spglib.
@ 2021-01-25 21:20 Kei Kebreau
  2021-01-25 21:22 ` [bug#46107] [PATCH 2/6] gnu: Add mmtf-cpp Kei Kebreau
  2021-01-25 22:17 ` [bug#46107] [PATCH 1/6] gnu: Add spglib Leo Famulari
  0 siblings, 2 replies; 15+ messages in thread
From: Kei Kebreau @ 2021-01-25 21:20 UTC (permalink / raw)
  To: 46107; +Cc: Kei Kebreau

* 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





^ permalink raw reply related	[flat|nested] 15+ messages in thread

end of thread, other threads:[~2021-01-29 20:34 UTC | newest]

Thread overview: 15+ messages (download: mbox.gz follow: Atom feed
-- links below jump to the message on this page --
2021-01-25 21:20 [bug#46107] [PATCH 1/6] gnu: Add spglib Kei Kebreau
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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