AiiDA swMATH ID: 27272 Software Authors: Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, Boris Kozinsky Description: AiiDA is a flexible and scalable informatics’ infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science. Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results, AiiDA gives the user the ability to interact seamlessly with any number of remote HPC resources and codes, thanks to its flexible plugin interface and workflow engine for the automation of complex sequences of simulations. Homepage: http://www.aiida.net/ Keywords: arXiv_physics.comp-ph; arXiv_cond-mat.mtrl-sci; arXiv_cs.SE; open access; high-throughput; materials database; scientific workflow; directed acyclic graph; provenance; reproducibility Related Software: FireWorks; Python; pymatgen; AFLOW; Atomate; Slurm; ASE; MyQueue; Quantum Espresso; ASR; VASP; Django; Spglib; FFTW; SSSP; testcode.py; HP; VESTA 3; LAPACK; strucscan Cited in: 2 Publications Standard Articles 1 Publication describing the Software Year AiiDA: Automated Interactive Infrastructure and Database for Computational Science Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, Boris Kozinsky 2015 Cited by 5 Authors 1 Cococcioni, Matteo 1 Herbst, Michael F. 1 Levitt, Antoine 1 Marzari, Nicola 1 Timrov, Iurii Cited in 2 Serials 1 Computer Physics Communications 1 Journal of Computational Physics Cited in 3 Fields 2 Quantum theory (81-XX) 1 Partial differential equations (35-XX) 1 Numerical analysis (65-XX) Citations by Year