AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Published 2020 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Authors
Keywords
-
Journal
Scientific Data
Volume 7, Issue 1, Pages -
Publisher
Springer Science and Business Media LLC
Online
2020-09-10
DOI
10.1038/s41597-020-00638-4
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Automated high-throughput Wannierisation
- (2020) Valerio Vitale et al. npj Computational Materials
- Materials Cloud, a platform for open computational science
- (2020) Leopold Talirz et al. Scientific Data
- Many-body perturbation theory calculations using the yambo code
- (2019) D Sangalli et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Electronic and optical properties of doped TiO2 by many-body perturbation theory
- (2019) Michael O. Atambo et al. PHYSICAL REVIEW MATERIALS
- On-surface synthesis and characterization of individual polyacetylene chains
- (2019) Shiyong Wang et al. Nature Chemistry
- Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties
- (2019) Daniel F. Abbott et al. ACS Applied Materials & Interfaces
- Wannier90 as a community code: new features and applications
- (2019) Giovanni Pizzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Interface Engineered Room‐Temperature Ferromagnetic Insulating State in Ultrathin Manganite Films
- (2019) Weiwei Li et al. Advanced Science
- On-Surface Synthesis and Characterization of Triply Fused Porphyrin-Graphene Nanoribbon Hybrids
- (2019) Luis M. Mateo et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Topological frustration induces unconventional magnetism in a nanographene
- (2019) Shantanu Mishra et al. Nature Nanotechnology
- In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications
- (2018) Rocío Mercado et al. CHEMISTRY OF MATERIALS
- Simple data and workflow management with the signac framework
- (2018) Carl S. Adorf et al. COMPUTATIONAL MATERIALS SCIENCE
- Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
- (2018) Nicolas Mounet et al. Nature Nanotechnology
- Quantum-mechanical condensed matter simulations with CRYSTAL
- (2018) Roberto Dovesi et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Engineering of robust topological quantum phases in graphene nanoribbons
- (2018) Oliver Gröning et al. NATURE
- Precision and efficiency in solid-state pseudopotential calculations
- (2018) Gianluca Prandini et al. npj Computational Materials
- The atomic simulation environment—a Python library for working with atoms
- (2017) Ask Hjorth Larsen et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD
- (2017) Andrius Merkys et al. Journal of Cheminformatics
- AiiDA: automated interactive infrastructure and database for computational science
- (2016) Giovanni Pizzi et al. COMPUTATIONAL MATERIALS SCIENCE
- Reproducibility: A tragedy of errors
- (2016) David B. Allison et al. NATURE
- The FAIR Guiding Principles for scientific data management and stewardship
- (2016) Mark D. Wilkinson et al. Scientific Data
- FireWorks: a dynamic workflow system designed for high-throughput applications
- (2015) Anubhav Jain et al. CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE
- RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
- (2015) David Dubbeldam et al. MOLECULAR SIMULATION
- Accurate and efficient linear scaling DFT calculations with universal applicability
- (2015) Stephan Mohr et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- First principles phonon calculations in materials science
- (2015) Atsushi Togo et al. SCRIPTA MATERIALIA
- The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
- (2015) Scott Kirklin et al. npj Computational Materials
- Launching the Theoretical Crystallography Open Database
- (2015) Saulius Gražulis et al. Acta Crystallographica A-Foundation and Advances
- cp2k: atomistic simulations of condensed matter systems
- (2013) Jürg Hutter et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
- (2013) Anubhav Jain et al. APL Materials
- AFLOW: An automatic framework for high-throughput materials discovery
- (2012) Stefano Curtarolo et al. COMPUTATIONAL MATERIALS SCIENCE
- Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
- (2012) Shyue Ping Ong et al. COMPUTATIONAL MATERIALS SCIENCE
- Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration
- (2011) Saulius Gražulis et al. NUCLEIC ACIDS RESEARCH
- Reproducible Research in Computational Science
- (2011) R. D. Peng SCIENCE
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Repeatability of published microarray gene expression analyses
- (2009) John P A Ioannidis et al. NATURE GENETICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started