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December 17, 2018

John Smit

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December 5, 2018

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December 4, 2018

Workflows

AiiDA is built in a modular fashion that allows the support to any other simulation code via plugins. From the management of single runs to sophisticated workflows for the computation of advanced materials properties, here the main AiiDA plugins are described.

December 3, 2018

Codes

The open-source M A X flagship codes implement state-of-the-art algorithms for quantum mechanical materials simulations, based on Density Functional Theory and beyond. Below you can find the main features of the codes, some details of their implementation, and information about the repositories. All the codes are now being ported to the heterogeneous (GPU-based) architectures. Recent updates of their status and evolution are being presented in a MaX webinar series .

November 30, 2018

DATA

November 30, 2018

Features and algorithms

M A X flagship codes have been strongly improved and partially renovate to fully exploit the potentalities offered by the forthcoming pre-exascale and exascale architecture. A list of the main novel features and algorithms released within M A X is here reported.

July 15, 2018