Packages

More detailed information for these packages is consolidated in the Help section. All packages can be downloaded from this site, and are updated frequently.

The roadmap at the end this document gives some indication of what features are upandcoming in the near, medium and distant future.

All parts of the Chemical Resource Kit are GNU GPL licensed open source. You may use them for whatever purpose you wish, provided changes are made available under the same conditions, and absolutely no warranty is implied or provided. See www.gnu.org for much more information.

Xykron

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The main component of the Chemical Resource Kit, without which there is not much to show. Xykron is a monolithic graphical client, which operates and/or presents all the capabilities of the suite. It has a number of editing, archival and presentation capabilities of its own, and is the entry point for setting up computations (see Xentark below).

Xentark

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The computational arm of the project, Xentark is derived from SCLIB/MPQC, which is an open source project providing very modern C++ ab initio computations, of the Hartree-Fock or Density Functional variety. Xentark provides some value-added functionality, as well as being integrated into the Chemical Resource Kit data model.

Xortoth

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Xortoth is a webservice and database interface. While the main clients (Xykron and Xentark) can use local XML files for immediate storage, they can also transparently use the webservice interface, with any number of "remote" Realms in addition to the local filesystem Realm.

To operate, a mixture of Apache, PHP and MySQL is required. A simple database must be setup for each instance. The webservice implements the stateless communication protocol used by all Chemical Resource Kit tools.

Planned also is a thin-client implementation allowing access to data with just a web browser.

Xuru

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Xuru is the scheduler program, which can be run as a user task or as a daemon. It hooks into the task listing functionality provided by Xortoth, and looks for calculations which are waiting to be performed. Many computers can be configured to run Xuru some or all of the time, using one or several Xortoth Realms, as long as they are on the same network. Each Xuru node can be configured to run one or several calculations simultaneously. Tasks can be scheduled for execution within the Xykron client interface.

Roadmap