COD::CIF::Parser: an error‐correcting CIF parser for the Perl language
Andrius Merkys,Antanas Vaitkus,Justas Butkus,Mykolas Okulič-Kazarinas,Visvaldas Kairys,Saulius Gražulis +5 more
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A syntax-correcting CIF parser, COD::CIF::Parser, is described that can parse CIF 1.1 files and accurately report the position and nature of the discovered syntactic problems while automatically correcting the most common and the most obvious syntactic deficiencies.Abstract:
A syntax-correcting CIF parser, COD::CIF::Parser, is presented that can parse CIF 1.1 files and accurately report the position and the nature of the discovered syntactic problems. In addition, the parser is able to automatically fix the most common and the most obvious syntactic deficiencies of the input files. Bindings for Perl, C and Python programming environments are available. Based on COD::CIF::Parser, the cod-tools package for manipulating the CIFs in the Crystallography Open Database (COD) has been developed. The cod-tools package has been successfully used for continuous updates of the data in the automated COD data deposition pipeline, and to check the validity of COD data against the IUCr data validation guidelines. The performance, capabilities and applications of different parsers are compared.read more
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Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Nicolas Mounet,Marco Gibertini,Philippe Schwaller,Davide Campi,Andrius Merkys,Andrius Merkys,Antimo Marrazzo,Thibault Sohier,Ivano E. Castelli,Andrea Cepellotti,Giovanni Pizzi,Nicola Marzari +11 more
TL;DR: The largest available database of potentially exfoliable 2D materials has been obtained via high-throughput calculations using van der Waals density functional theory.
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Quantum ESPRESSO toward the exascale.
Paolo Giannozzi,Oscar Baseggio,Pietro Bonfà,Davide Brunato,Roberto Car,Ivan Carnimeo,Carlo Cavazzoni,Stefano de Gironcoli,Pietro Delugas,Fabrizio Ferrari Ruffino,Andrea Ferretti,Nicola Marzari,Iurii Timrov,Andrea Urru,Stefano Baroni +14 more
TL;DR: A motivation and brief review of the ongoing effort to port Quantum ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing are presented.
Journal ArticleDOI
Quantum ESPRESSO toward the exascale.
Paolo Giannozzi,Oscar Baseggio,Pietro Bonfà,Davide Brunato,Roberto Car,Ivan Carnimeo,Carlo Cavazzoni,Stefano de Gironcoli,Pietro Delugas,Fabrizio Ferrari Ruffino,Andrea Ferretti,Nicola Marzari,Iurii Timrov,Andrea Urru,Stefano Baroni +14 more
TL;DR: Quantum ESPRESSO as mentioned in this paper is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves.
Software engineering economics
TL;DR: In this article, the authors provide an overview of economic analysis techniques and their applicability to software engineering and management, including the major estimation techniques available, the state of the art in algorithmic cost models, and the outstanding research issues in software cost estimation.
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Crystal structure refinement with SHELXL
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
Software engineering economics
TL;DR: In this paper, the authors provide an overview of economic analysis techniques and their applicability to software engineering and management, including the major estimation techniques available, the state of the art in algorithmic cost models, and the outstanding research issues in software cost estimation.
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Software Engineering Economics
TL;DR: In this article, the authors provide an overview of economic analysis techniques and their applicability to software engineering and management, including the major estimation techniques available, the state of the art in algorithmic cost models, and the outstanding research issues in software cost estimation.
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