GIPAW XML (DCM.AD008.060)

Thematic area

Chemical sciences and materials technology

Project area

Structure responsible for the research project

Istituto di Scienze e Tecnologie Chimiche "Giulio Natta" (SCITEC)

Project manager

DAVIDE CERESOLI
Phone number: 0250314190
Email: davide.ceresoli@scitec.cnr.it

Abstract

Services consisting of:
o Alignment of GIPAW to the latest public version of QE;
o Creation of the XML interface (schema and translation of the XML data into the native format of the GIPAW code - textual or otherwise via a Python application);
o Implementation of programs to convert GIPAW inputs and outputs into a standardized XML schema, according to defined specifications;
o Maintenance of the code for the year 2022.

Start date of activity

16/04/2021

Keywords

NMR, DFT, XML

Last update: 08/12/2024