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MoleQueue 0.6.1 Release

July 3, 2013

We are pleased to announce the release of MoleQueue 0.6.1, with source and binaries available here, after its initial release in April. MoleQueue is a part of the Open Chemistry project, developed initially to integrate with computational chemistry codes on the desktop and on high-performance computing (HPC) resources. It has been developed as a standalone, system-tray resident application that runs a graphical application and a local server (using local sockets for communication) that is powered by Qt. It supports the configuration of multiple queues (local and remote), each containing one-or-more programs to be executed. Applications communicate with MoleQueue using JSON-RPC 2.0 over a local socket, and receive updates as the job state changes. A recent Source article describes MoleQueue in more detail.

MoleQueueOpen Chemistry
This release features several fixes and interface enhancements, along with a reorganization of the libraries and headers provided for other applications. This will require some porting of code for exisitng users, and should be the final set of API changes as we work towards a 1.0 release. We would like to encourage you to try MoleQueue out, and give us feedback on the application and the public API exposed at both the C++ level and the JSON-RPC 2.0. Instructions on building MoleQueue and documentation/screen shots can be found on the MoleQueue wiki pages. If you are interested in using MoleQueue in your work, please get in touch on our mailing lists or here if you would like more help in integrating MoleQueue.

We would like to acknowledge that the development of MoleQueue has been funded by a US Army SBIR with the Engineering Research Development Center under contract (W912HZ-12-C-0005) at Kitware, Inc.

Tags:
Open Chemistry

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