GNU bug report logs - #46107
[PATCH 1/6] gnu: Add spglib.

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From: help-debbugs <at> gnu.org (GNU bug Tracking System)
To: Kei Kebreau <kkebreau <at> posteo.net>
Subject: bug#46107: closed (Re: [bug#46107] [PATCH 6/6] gnu: Add avogadro2.)
Date: Tue, 26 Jan 2021 03:25:02 +0000

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Your bug report

#46107: [PATCH 1/6] gnu: Add spglib.

which was filed against the guix-patches package, has been closed.

The explanation is attached below, along with your original report.
If you require more details, please reply to 46107 <at> debbugs.gnu.org.

-- 
46107: http://debbugs.gnu.org/cgi/bugreport.cgi?bug=46107
GNU Bug Tracking System
Contact help-debbugs <at> gnu.org with problems

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From: Kei <kkebreau <at> posteo.net>
To: Leo Famulari <leo <at> famulari.name>
Cc: 46107-done <at> debbugs.gnu.org
Subject: Re: [bug#46107] [PATCH 6/6] gnu: Add avogadro2.
Date: Mon, 25 Jan 2021 22:24:28 -0500

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On Mon, 2021-01-25 at 17:19 -0500, Leo Famulari wrote:
> On Mon, Jan 25, 2021 at 04:22:48PM -0500, Kei Kebreau wrote:
> > * gnu/packages/chemistry.scm (avogadro2): New variable.
> 
> Thanks a lot for taking care of this! I sent some other comments, but
> they shouldn't block these patches.
> 
> LGTM

Done and done!  Thanks for reviewing and commenting.  Avogadro is clear for
removal, especially since it doesn't seem to build anymore.

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From: Kei Kebreau <kkebreau <at> posteo.net>
To: guix-patches <at> gnu.org
Cc: Kei Kebreau <kkebreau <at> posteo.net>
Subject: [PATCH 1/6] gnu: Add spglib.
Date: Mon, 25 Jan 2021 16:20:42 -0500

* 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

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