MARVEL

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

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.

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Thumbnail of The frontiers and the challenges - Nicola Marzari

The frontiers and the challenges - Nicola Marzari

An introduction to the properties that can be calculated with DFT, their accuracy, and the practical or conceptual limitations for such calculations. Suitable for everyone that wants to learn what can, or cannot, be done with DFT. Will also answer the perennial question “Why is DFT like Tinder?”.

Thumbnail of Density-functional practice - Nicola Marzari

Density-functional practice - Nicola Marzari

An introduction to calculations using the total energy, planewaves, pseudopotential method. Suitable for everyone that wants to learn how to perform a DFT calculation. A self-learning handout and a virtual machine with pre-installed open-source quantum-simulation codes are also available - we'll use Quantum ESPRESSO. (Note: annotated slides are not available.)

Thumbnail of Density-functional theory - Nicola Marzari

Density-functional theory - Nicola Marzari

An introduction to electronic-structure methods and in particular density-functional theory. Suitable for everyone that wants to learn what DFT is.

Thumbnail of Introduction to EasyBuild Tutorial

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!

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

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.

Thumbnail of Introduction to OpenACC

Introduction to OpenACC

Presented by Dr. Jony Castagna

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Thumbnail of A gentle introduction to DFT calculations - April 2020

A gentle introduction to DFT calculations - April 2020

Density-functional theory has become a very popular and very powerful approach to the calculation from first-principles of the properties of molecules and materials. In these three talks, Nicola Marzari provides a gentle introduction 1) to the fundamentals of density-functional theory, 2) to the calculations that can be done with modern, open-source codes such as Quantum ESPRESSO, and 3) to its capabilities and limits. A typical target audience would be scientists (e.g. experimental colleagues) that want to learn more about what is possible and what is good for this kind of calculations (and what is not possible, and what is not good).

The second talk is complemented by a simple tutorial that can be done on any desktop or personal computer, independently of the operating system used (e.g. Windows, Mac, Linux), thanks to the Quantum Mobile virtual machine (for this tutorial we use the release 20.03.1). All the tutorial material is available on [Github](https://github.com/materialscloud-org/learn-fireside)

Thumbnail of Software Development Best Practices

Software Development Best Practices

This is a collection of some material that is intended to support the software development aspect of an ESDW

The following datasets have been published through this Space and any affiliated Spaces.

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