MARVEL

MARVEL targets the accelerated design and discovery of novel materials, via a materials’ informatics platform of database-driven high-throughput quantum simulations.

Public Data

The Space team has made the following datasets and collections publicly available. You must be a logged-in member of the Space to access all the datasets and collections.

Datasets

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Introduction to EasyBuild Tutorial

The tutorial will cover what we outlined in the tutorial proposal we made for ISC'20. Our proposal got accepted but since ISC'20 has been transformed into an online conference without tutorials, the tutorial has been postponed until ISC'21. We did not want to let this opportunity go to waste however...

If you are interested in learning more about the basics of EasyBuild, and if you are not afraid to make your hands dirty by following with the hands-on exercises, please try it out!

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How to make your code citable using GitHub and Zenodo

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Software Testing in scientific programming

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Kokkos: Enabling many-core performance portability through polymorphic memory access patterns

The many-core revolution can be characterized by increasing thread counts, decreasing memory per thread, and diversity of continually evolving many-core architectures.High performance computing (HPC) applications and libraries must exploit increasingly finer levels of parallelism within their codes to sustain scalability on these devices. A major obstacle to performance portability is the diverse and conflicting set of constraints on memory access patterns across devices. Contemporary portable programming models address many-core parallelism (e.g., OpenMP, OpenACC, OpenCL) but fail to address memory access patterns.

The Kokkos C++ library enables applications and domain libraries to achieve performance portability on diverse many-core architectures by unifying abstractions for both fine-grain data parallelism and memory access patterns. In this tutorial we describe Kokkos’ abstractions, summarize its application programmer interface (API), present performance results for unit-test kernels and mini-applications, and outline an incremental strategy for migrating legacy C++ codes to Kokkos. The Kokkos library is under active research and development to incorporate capabilities from new generations of many-core architectures, and to address a growing list of applications and domain libraries.