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

X. Gonze; C. O. Almbladh; A. Cucca; D. Caliste; C. Freysoldt; M. A.L. Marques; V. Olevano; Y. Pouillon; M. J. Verstraete

doi:10.1016/j.commatsci.2008.02.023

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

X. Gonze^*, C. O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. A.L. Marques, V. Olevano, Y. Pouillon, M. J. Verstraete

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

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 across languages and platforms. Thanks to NetCDF, the content can be accessed by keywords, ensuring the file format is extensible and backward compatible.

Original language	English
Pages (from-to)	1056-1065
Number of pages	10
Journal	Computational Materials Science
Volume	43
Issue number	4
DOIs	https://doi.org/10.1016/j.commatsci.2008.02.023
Publication status	Published - Oct 2008
Externally published	Yes

Funding

We also acknowledge the help, interest and encouragements of several Nanoquanta members including R.W. Godby, L. Reining, A. Rubio, T. Patman, G. Bruant, C. Hogan. This work was carried out in the Nanoquanta EU Network of Excellence (NMP4-CT-2004-500198). M.J.V. acknowledges support from Marie Curie fellowship MANET (MEIF-CT-2005-024152).

Funders	Funder number
European Union (Marie Curie Programme)	MEIF-CT-2005-024152

Keywords

Crystallographic datafiles
Density datafiles
Electronic structure
File format standardization
NetCDF
Wavefunctions datafiles

Access to Document

10.1016/j.commatsci.2008.02.023

Cite this

@article{0a835bd7c3484098a1602fcb4d712da8,

title = "Specification of an extensible and portable file format for electronic structure and crystallographic data",

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 across languages and platforms. Thanks to NetCDF, the content can be accessed by keywords, ensuring the file format is extensible and backward compatible.",

keywords = "Crystallographic datafiles, Density datafiles, Electronic structure, File format standardization, NetCDF, Wavefunctions datafiles",

author = "X. Gonze and Almbladh, {C. O.} and A. Cucca and D. Caliste and C. Freysoldt and Marques, {M. A.L.} and V. Olevano and Y. Pouillon and Verstraete, {M. J.}",

year = "2008",

month = oct,

doi = "10.1016/j.commatsci.2008.02.023",

language = "English",

volume = "43",

pages = "1056--1065",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier BV",

number = "4",

}

TY - JOUR

T1 - Specification of an extensible and portable file format for electronic structure and crystallographic data

AU - Gonze, X.

AU - Almbladh, C. O.

AU - Cucca, A.

AU - Caliste, D.

AU - Freysoldt, C.

AU - Marques, M. A.L.

AU - Olevano, V.

AU - Pouillon, Y.

AU - Verstraete, M. J.

PY - 2008/10

Y1 - 2008/10

N2 - 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 across languages and platforms. Thanks to NetCDF, the content can be accessed by keywords, ensuring the file format is extensible and backward compatible.

AB - 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 across languages and platforms. Thanks to NetCDF, the content can be accessed by keywords, ensuring the file format is extensible and backward compatible.

KW - Crystallographic datafiles

KW - Density datafiles

KW - Electronic structure

KW - File format standardization

KW - NetCDF

KW - Wavefunctions datafiles

UR - http://www.scopus.com/inward/record.url?scp=52949122890&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2008.02.023

DO - 10.1016/j.commatsci.2008.02.023

M3 - Article

AN - SCOPUS:52949122890

SN - 0927-0256

VL - 43

SP - 1056

EP - 1065

JO - Computational Materials Science

JF - Computational Materials Science

IS - 4

ER -

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

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this