Q5cost

Inviato da admin il Lun, 26/07/2010 - 17:42

A project for code interoperability and standard data format in the ab-initio Quantum Chemistry domain

The aim

The aim is the design and realisation of a distributed environment for making code interoperability possible and easy, a topic that addresses a critical requirement for a great part of the Computational Chemistry community where code sharing is a common way for developing and testing new theories and hypotheses.

The focus

The focus is on the realisation of a common data format for enhancing code interoperability, starting from an already available preliminary design in the Quantum Chemistry (QC) domain.

The activity

The activity is  actually related to the  Design and implementation of a Common Data Format for Quantum Chemistry for promoting code interoperability.

The result

The data model is called Q5cost (HDF5-based format describing large binary datasets). We also have designed a Fortran library for managing the Q5cost data format.
Definitions and libraries related to this common data format are freely available from our download page. 

 

Funding:

  • Abigrid:COST-D23 Working Group D23-0006 (2002-2005)
  • DeciQ: COST-D37 Working Group D37-0004  (2005 - 2010)

Pubblications related to the project are available in the pubblications page.