Want to learn more about TREX? On this page, you can find our archive of informative publication materials: reports, deliverables, presentations and articles from experts within the TREX community speaking about various TREX related topics. All the public materials published by TREX partners are available on the TREX Zenodo Community: Zenodo
Project deliverable

D6.2 – First report on the status of organisation of training events and activities, including validation surveys. V1.0

Stich, Ivan

The current document D6.2 describes and details the structure of the training and education strategy and the plans of the events that have taken place at the time of writing and those planned for the remaining project lifetime. Various criteria are used to .. Read more

10 Views12 Downloads
Project deliverable

D3.3 – Initial report on the performance characteristics on relevant hardware for upcoming supercomputers

Pleiter, Dirk

This deliverable documents the initial performance analysis results obtained for all 6 TREX flagship applications. The focus was, in particular, the scaling of the application and the ability to exploit parallelism at all the different levels of modern HPC .. Read more

11 Views10 Downloads
Project deliverable

D4.2 – Report on algorithms for exascale robustness (fault tolerance and large-scale communications) in QMC flagship codes

Alavi, Ali

We expect exascale machines to enable QMC applications on larger systems than those that can be treated today. This implies that systems will have larger numbers of electrons, and/or larger Configuration Interaction (CI) expansions. In this Work Package (WP.. Read more

13 Views17 Downloads
Project deliverable

D3.2 – Initial public release of high-performance software components

Jalby, William

In this first document, after a brief Introduction (Section 1), we are describing the rationale for QMCkl design guidelines (Section 2). In particular, objectives and general methodology will be highlighted. Then, more precise details on the methodology wil.. Read more

10 Views11 Downloads
Project deliverable

D2.4 – Report on pre-release of an integrated platform with inter-operable Open Source flagship codes, including the I/O and, gradually, the QMCkl libraries

Sorella, Sandro

The TREX project is in the field of high-accuracy quantum chemical and materials simulations with a special focus on Quantum Monte Carlo (QMC) approaches to the solution of the quantum many-body problem at the heart of atomistic physics, chemistry, and mate.. Read more

8 Views9 Downloads
Project deliverable

D1.2 - Report on pre-release of open-source human-readable implementation of QMCkl

Scemama, Anthony

There are three different Quantum Monte Carlo (QMC) codes in the Targeting REal chemical accuracy at the eXascale (TREX) Center of Excellence (CoE), TurboRVB, Champ, and QMC=Chem, each with its own strengths and weaknesses. Instead of optimizing the three c.. Read more

28 Views27 Downloads
Project deliverable

D2.2 – Report on the final release of the I/O library.

Scemama, Anthony

A report for the progress of this Work Package (WP) was made in month 6: D2.1 - Report on the first alpha release of the I/O library, ready for WP4. We recall in this section the key points of the developed library. 

The objectiv.. Read more

16 Views15 Downloads
Project deliverable

D2.3 – Benchmark data for domain-specific and non-regression performance tests

Valensi, Cédric

One of the main goals of the TREX project is the implementation of optimised libraries for QMC computation (QMCkl) and I/O for interoperability and synergic applications of TREX codes as well as for use by other software packages outside TREX. A key ingredi.. Read more

15 Views15 Downloads
Project deliverable

D7.3 – Communication, dissemination, and stakeholders engagement strategy and plan V1.0

Abergas-Arteza, Julie

The main goal of the TREX Centre of Excellence (CoE) is to enable the community codes for stochastic quantum chemical simulations to successfully exploit the most advanced European computing facilities, i.e., the EuroHPC pre-exascale and exascale machines, .. Read more

21 Views22 Downloads
Project deliverable

D8.1 - Project handbook

Filippi, Claudia; Beerens, Jan

This Project Handbook describes how the management procedures and processes are defined and implemented within the TREX project. This includes the CoE governance structure and associated infrastructure, as well as the project operational guidelines. Managem.. Read more

14 Views18 Downloads
Project deliverable

D2.1 – Report on a first alpha release of the I/O library, ready for WP4

Sorella, Sandro; Scemama, Anthony

We build a library to help inter-operability between codes in the field of quantum chemistry, primarily focused on enabling the communication of data between the flagship codes of the Targeting REal chemical accuracy at the eXascale (TREX) Center of Excelle.. Read more

26 Views21 Downloads
Project deliverable

D6.1 – Training and Education Strategy and Plan V1.0

Dubecky, Matus

The current document D6.1 describes the structure and details of the training and education strategy and the plans for the events that will take place during the TREX project lifetime. The details included are the best available at the time of writing (regu.. Read more

11 Views18 Downloads
Project deliverable

D7.2 – TREX Web platform

Schillaci, Andrea

The website will also act as the main hub to connect with relevant TREX stakeholders and raise awareness around High Performance Computing (HPC), High-accuracy Quantum Chemistry and Materials Science, and Exascale Computing.

This document .. Read more

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Project deliverable

D7.1 – TREX Branding and communication kit

Schillaci, Andrea

This document is therefore intended to report about the TREX Branding and Communication Kit, one of the first online tools developed to pursue an optimal development of the TREX brand and visual identity and to start spreading project recognition among rele.. Read more

10 Views12 Downloads