--- Begin Message ---
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Subject: |
[PATCH 1/6] gnu: Add spglib. |
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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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--- Begin Message ---
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Subject: |
Re: [bug#46107] [PATCH 6/6] gnu: Add avogadro2. |
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Date: |
Mon, 25 Jan 2021 22:24:28 -0500 |
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User-agent: |
Evolution 3.34.2 |
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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