Specification of an extensible and portable file format for electronic structure and crystallographic data

TL;DR

This paper presents a flexible, extensible, and portable file format for electronic structure and crystallographic data, enabling seamless data exchange among evolving scientific software using the NetCDF library.

Contribution

It introduces a detailed specification for a universal file format based on NetCDF, facilitating interoperability and extensibility for materials science software.

Findings

The format supports multiple content types and is compatible across platforms.

It ensures backward compatibility and keyword-based data access.

The format is suitable for first-principles calculations and potentially other applications.

Abstract

In order to allow different software applications, in constant evolution, to interact and exchange data, flexible file formats are needed. A file format specification for different types of content has been elaborated to allow communication of data for the software developed within the European Network of Excellence "NANOQUANTA", focusing on first-principles calculations of materials and nanosystems. It might be used by other software as well, and is described here in detail. The format relies on the NetCDF binary input/output library, already used in many different scientific communities, that provides flexibility as well as portability accross languages and platforms. Thanks to NetCDF, the content can be accessed by keywords, ensuring the file format is extensible and backward compatible.