MoleQueue 0.7.1 Released

We are pleased to announce the release of MoleQueue 0.7.1. Its source and binaries are available on our website and SourceForge. MoleQueue is a part of the Open Chemistry project, which was developed to integrate 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 for execution. Applications communicate with MoleQueue using JSON-RPC 2.0 over a local socket. They receive updates as the job state changes. A recent Source article describes MoleQueue in more detail.

MoleQueueOpen Chemistry

This release features some fixes to bugs that were discovered after 0.7.0 was released, principally related to losing program entries in queues, and the state of queued jobs in some circumstances. We would like to encourage you to try MoleQueue and provide us with feedback on the application and the public API exposed at both the C++ level and the JSON-RPC 2.0. Instructions on building MoleQueue, as well as documentation/screen shots, can be found on the MoleQueue wiki pages. If you are interested in using MoleQueue in your work, please reach out via our mailing lists or visit Kitware’s consulting page if you would like additional help in integrating MoleQueue into your application.

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) and developed at Kitware, Inc.

Questions or comments are always welcome!