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AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance.
Huber, Sebastiaan P; Zoupanos, Spyros; Uhrin, Martin; Talirz, Leopold; Kahle, Leonid; Häuselmann, Rico; Gresch, Dominik; Müller, Tiziano; Yakutovich, Aliaksandr V; Andersen, Casper W; Ramirez, Francisco F; Adorf, Carl S; Gargiulo, Fernando; Kumbhar, Snehal; Passaro, Elsa; Johnston, Conrad; Merkys, Andrius; Cepellotti, Andrea; Mounet, Nicolas; Marzari, Nicola; Kozinsky, Boris; Pizzi, Giovanni.
Afiliação
  • Huber SP; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. mail@sphuber.net.
  • Zoupanos S; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. mail@sphuber.net.
  • Uhrin M; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Talirz L; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Kahle L; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Häuselmann R; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Gresch D; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Müller T; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Yakutovich AV; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, Sion, CH-1951, Valais, Switzerland.
  • Andersen CW; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Ramirez FF; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Adorf CS; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Gargiulo F; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Kumbhar S; Microsoft Station Q, University of California, Santa Barbara, California, 93106-6105, USA.
  • Passaro E; Department of Chemistry, University of Zürich, Zürich, Switzerland.
  • Johnston C; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Merkys A; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Cepellotti A; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, Sion, CH-1951, Valais, Switzerland.
  • Mounet N; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Marzari N; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Kozinsky B; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  • Pizzi G; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
Sci Data ; 7(1): 300, 2020 09 08.
Article em En | MEDLINE | ID: mdl-32901044
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Sci Data Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Suíça
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Sci Data Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Suíça