AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time for) user interface design, which can make...
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| Vydáno v: | Computational materials science Ročník 188; s. 110165 |
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| Hlavní autoři: | , , , , , , , , , , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
Elsevier B.V
15.02.2021
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| Témata: | |
| ISSN: | 0927-0256, 1879-0801 |
| On-line přístup: | Získat plný text |
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| Abstract | Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time for) user interface design, which can make research software difficult to install and use for novices. When combined with the increasing complexity of scientific workflows (involving many steps and software packages), setting up a computational research environment becomes a major entry barrier. AiiDAlab is a web platform that enables computational scientists to package scientific workflows and computational environments and share them with their collaborators and peers. By leveraging the AiiDA workflow manager and its plugin ecosystem, developers get access to a growing range of simulation codes through a python API, coupled with automatic provenance tracking of simulations for full reproducibility. Computational workflows can be bundled together with user-friendly graphical interfaces and made available through the AiiDAlab app store. Being fully compatible with open-science principles, AiiDAlab provides a complete infrastructure for automated workflows and provenance tracking, where incorporating new capabilities becomes intuitive, requiring only Python knowledge. |
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| AbstractList | Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time for) user interface design, which can make research software difficult to install and use for novices. When combined with the increasing complexity of scientific workflows (involving many steps and software packages), setting up a computational research environment becomes a major entry barrier. AiiDAlab is a web platform that enables computational scientists to package scientific workflows and computational environments and share them with their collaborators and peers. By leveraging the AiiDA workflow manager and its plugin ecosystem, developers get access to a growing range of simulation codes through a python API, coupled with automatic provenance tracking of simulations for full reproducibility. Computational workflows can be bundled together with user-friendly graphical interfaces and made available through the AiiDAlab app store. Being fully compatible with open-science principles, AiiDAlab provides a complete infrastructure for automated workflows and provenance tracking, where incorporating new capabilities becomes intuitive, requiring only Python knowledge. |
| ArticleNumber | 110165 |
| Author | Pizzi, Giovanni Adorf, Carl S. Talirz, Leopold Yakutovich, Aliaksandr V. Du, Dou Marzari, Nicola Schütt, Ole Passerone, Daniele Pignedoli, Carlo A. Eimre, Kristjan Andersen, Casper W. Ditler, Edward Smit, Berend |
| Author_xml | – sequence: 1 givenname: Aliaksandr V. surname: Yakutovich fullname: Yakutovich, Aliaksandr V. email: aliaksandr.yakutovich@epfl.ch organization: Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingenierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951 Sion, Switzerland – sequence: 2 givenname: Kristjan surname: Eimre fullname: Eimre, Kristjan organization: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland – sequence: 3 givenname: Ole surname: Schütt fullname: Schütt, Ole organization: Nanotech@surfaces Laboratory, Swiss Federal Laboratories for Materials Science and Technology (Empa), CH-8600 Dübendorf, Switzerland – sequence: 4 givenname: Leopold surname: Talirz fullname: Talirz, Leopold organization: Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingenierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951 Sion, Switzerland – sequence: 5 givenname: Carl S. surname: Adorf fullname: Adorf, Carl S. organization: Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland – sequence: 6 givenname: Casper W. surname: Andersen fullname: Andersen, Casper W. organization: Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland – sequence: 7 givenname: Edward surname: Ditler fullname: Ditler, Edward organization: Nanotech@surfaces Laboratory, Swiss Federal Laboratories for Materials Science and Technology (Empa), CH-8600 Dübendorf, Switzerland – sequence: 8 givenname: Dou surname: Du fullname: Du, Dou organization: Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland – sequence: 9 givenname: Daniele surname: Passerone fullname: Passerone, Daniele organization: Nanotech@surfaces Laboratory, Swiss Federal Laboratories for Materials Science and Technology (Empa), CH-8600 Dübendorf, Switzerland – sequence: 10 givenname: Berend surname: Smit fullname: Smit, Berend organization: Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingenierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951 Sion, Switzerland – sequence: 11 givenname: Nicola surname: Marzari fullname: Marzari, Nicola organization: Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland – sequence: 12 givenname: Giovanni surname: Pizzi fullname: Pizzi, Giovanni email: giovanni.pizzi@epfl.ch organization: Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland – sequence: 13 givenname: Carlo A. surname: Pignedoli fullname: Pignedoli, Carlo A. email: carlo.pignedoli@empa.ch organization: Nanotech@surfaces Laboratory, Swiss Federal Laboratories for Materials Science and Technology (Empa), CH-8600 Dübendorf, Switzerland |
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| Keywords | Simulations Provenance Scientific workflows Data management Web platform FAIR data |
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