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[bug#46107] [PATCH 3/6] gnu: Add molequeue.
From: |
Kei Kebreau |
Subject: |
[bug#46107] [PATCH 3/6] gnu: Add molequeue. |
Date: |
Mon, 25 Jan 2021 16:22:45 -0500 |
* gnu/packages/chemistry.scm (molequeue): New variable.
---
gnu/packages/chemistry.scm | 29 +++++++++++++++++++++++++++++
1 file changed, 29 insertions(+)
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index 4ac7a90c87..2b54df564e 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -267,6 +267,35 @@ analogy is that InChI is the bar-code for chemistry and
chemical structures.")
biological structures.")
(license license:expat)))
+(define-public molequeue
+ (package
+ (name "molequeue")
+ (version "0.9.0")
+ (source
+ (origin
+ (method url-fetch)
+ (uri (string-append "https://github.com/OpenChemistry/molequeue/"
+ "releases/download/" version "/molequeue-"
+ version ".tar.bz2"))
+ (sha256
+ (base32
+ "1w1fgxzqrb5yxvpmnc3c9ymnvixy0z1nfafkd9whg9zw8nbgl998"))))
+ (build-system cmake-build-system)
+ (inputs
+ `(("qtbase" ,qtbase)))
+ ;; TODO: Enable tests.
+ (arguments
+ '(#:tests? #f))
+ (home-page "https://www.openchemistry.org/projects/molequeue/")
+ (synopsis "Application for coordinating computational jobs")
+ (description "MoleQueue is a system-tray resident desktop application for
+abstracting, managing, and coordinating the execution of tasks both locally and
+ on remote computational resources. Users can set up local and remote queues
+that describe where the task will be executed. Each queue can have programs,
+with templates to facilitate the execution of the program. Input files can be
+staged, and output files collected using a standard interface.")
+ (license license:bsd-3)))
+
(define with-numpy-1.8
(package-input-rewriting `((,python2-numpy . ,python2-numpy-1.8))))
--
2.29.2
[bug#46107] [PATCH 1/6] gnu: Add spglib., Leo Famulari, 2021/01/25