Monday, 27 September 2010

Databases in Quantum Chemistry

Last week I attended the workshop "Databases in Quantum Chemistry: Validation of methods and software, and repositories of reference computational results" taking place at the ZCAM in Zaragoza.

"The workshop is devoted to address the issues related to databasing in Quantum Chemistry. A number of international experts has been invited to discuss the more relevant points in a flexible set up, with the objective of reaching a consensus view about the degree of necessity of organized repositories of high-level quantum chemical data, as well as the technical problems associated to their design, construction and maintenance"
The workshop started with talks dealing with the needs in quantum chemistry. Although the disussions seemed to indicate that these were many and diverse, there was a general agreement that calculations at the time of publication could benefit from a space to be shared openly.

The following talks described current initiatives and experiences. My presentation "Implementing data repository services: issues and lessons learned from case studies" aimed to share some of the experiences from projects like EIDCSR or Sudamih.

Peter Murray-Rust has nicely described the workshop on a blog post. The main outcome is the set-up of the Quixote Project and the aim of having a prototype repository in one month. Very exciting!