diff mbox series

[bug#76728] gnu: avogadro2: fix open babel input

Message ID Z8ZNlSc-d6XXvY6_@kernelpanicroom
State New
Headers
Series [bug#76728] gnu: avogadro2: fix open babel input |

Commit Message

Jakob Kirsch March 4, 2025, 12:47 a.m. UTC 
  avogadro2 needs open babel at runtime so we should add this to the propagated inputs.
From b353ae32e3b160b47ae1b34fe65e79b141caf05f Mon Sep 17 00:00:00 2001
Message-ID: <b353ae32e3b160b47ae1b34fe65e79b141caf05f.1741049088.git.jakob.kirsch@web.de>
From: Jakob Kirsch <jakob.kirsch@web.de>
Date: Tue, 4 Mar 2025 01:44:43 +0100
Subject: [PATCH v1] gnu: avogadro2: Update to 1.93.0.

* gnu/packages/chemistry.scm (avogadro2): Update to 1.93.0.
[propagated-inputs]: Add openbabel.

Change-Id: Ia7f02e66d9caced61a6a206076513806bb7b29a9
---
 gnu/packages/chemistry.scm | 2 ++
 1 file changed, 2 insertions(+)


base-commit: 72923a75af53a819f2be9dc4ae3c096aa3147d3f
--
2.48.1

Comments

Z572 March 4, 2025, 3:18 a.m. UTC | #1 
Jakob Kirsch via Guix-patches via <guix-patches@gnu.org> writes:

> avogadro2 needs open babel at runtime so we should add this to the propagated inputs.
>
> [2. text/plain; v1-0001-gnu-avogadro2-Update-to-1.93.0.patch]...

I think wrapper might be better, if it's just an application.
Jakob Kirsch March 6, 2025, 2:57 p.m. UTC | #2 
This is still WIP as some things are broken like:
* icons don't render
* openbabel optimization is broken with DNA
diff mbox series

Patch

diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index bd27bfad7a..46728bb407 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -130,6 +130,8 @@  (define-public avogadro2
      (list eigen pkg-config))
     (inputs
      (list avogadrolibs hdf5 molequeue qtbase-5))
+    (propagated-inputs
+     (list openbabel))
     ;; TODO: Enable tests with "-DENABLE_TESTING" configure flag.
     (arguments
      '(#:tests? #f))