2024-03-29T06:17:26Z
https://zenodo.org/oai2d
oai:zenodo.org:5061984
2021-07-22T14:42:54Z
openaire
user-trex
user-eu
Scemama, Anthony
de Oliveira Castro, Pablo
Valensi, Cedric
Jalby, William
2021-07-02
<p> TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations </p>
<p><br>
The TREX[1] European Center of Excellence focuses on high accuracy quantum<br>
mechanical methods, essential in many different fields of application such as<br>
new material design or photochemistry. Among these methods, Quantum Monte Carlo<br>
(QMC) approaches are particularly well adapted to exascale architectures.<br>
Our ambition is to the help the community take advantage of exascale machines<br>
through the use of our HPC software.</p>
<p> We will review in the presentation progress along the three following axes:</p>
<p> * TREXIO[2]: A common I/O library and file format for easily exchanging data between<br>
applications, facilitating high-throughput computing workflows,</p>
<p> * QMCkl[3]: A library of computational kernels specific to QMC applications<br>
written together by QMC and HPC experts, taking advantage of both CPUs and GPUs,</p>
<p> * An integrated workflow including performance analysis (MAQAO[4]) and numerical<br>
accuracy measurements (Verificarlo[5]) to be used for the development of QMC<br>
kernels and more generally for improving the applications. In particular, we<br>
plan to identify the best performance usage of QMCkl and also to adjust the<br>
performance with numerical precision requirements.</p>
<p> ------------------------------------</p>
<p> [1] https://trex-coe.eu<br>
[2] https://github.com/trex-coe/trexio<br>
[3] https://trex-coe.github.io/qmckl<br>
[4] https://www.maqao.org<br>
[5] https://github.com/verificarlo</p>
<p> ------------------------------------<br>
</p>
https://doi.org/10.5281/zenodo.5061984
oai:zenodo.org:5061984
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.5061983
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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ISC2021, International Supercomputing Conference, 2 July 2021
TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations
info:eu-repo/semantics/lecture
oai:zenodo.org:7735115
2023-03-15T02:26:59Z
user-trex
user-eu
Vijay Gopal Chilkuri
Scemama, Anthony
Jalby, William
2022-03-28
<p>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 will be given by walking through a detailed DGEMM example (Section 3). Finally, some preliminary performance results on a key QMCkl routine (JASTROW computation will be given).</p>
<p>This first document essentially covers work in progress. As such, first, many implementation choices presented in this first document are still preliminary and might evolve. Second, we first focused on multicore CPU: although we kept in mind GPU constraints and issues, most of the implementation efforts targeted multicore CPU (X86 and ARM) and the first performance results have been obtained on X86. More performance tests on X86 are underway, and tests on ARM will be carried out in the coming months as well as the first QMCkl extensions to cover GPU. All of these topics will be covered in detail in the second deliverable.<br>
</p>
https://doi.org/10.5281/zenodo.7735115
oai:zenodo.org:7735115
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735114
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC
TREX codes
D3.2 – Initial public release of high-performance software components
info:eu-repo/semantics/report
oai:zenodo.org:4896769
2021-07-22T14:42:58Z
user-trex
user-eu
Chilkuri, Vijay Gopal
Applencourt, Thomas
Gasperich, Kevin
Loos, Pierre-Francois
Scemama, Anthony
2021-06-03
<p>Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the FCI space. However, a selection criterion based on determinants alone does not ensure a spin-pure wave function. In other words, such SCI wave functions are not eigenfunctions of the Ŝ2 operator. In many situations (bond breaking, magnetic system, excited state, etc.), having a spin-adapted wave function is essential for a quantitatively correct description of the system. Here, we propose an efficient algorithm which, given an arbitrary determinant space, generates all the missing Slater determinants allowing one to obtain spin-adapted wave functions while avoiding manipulations involving configuration state functions. For example, generating all the possible determinants with 6 spin-up and 6 spin-down electrons in 12 open shells takes 21 CPU cycles per generated Slater determinant. The selection is still done with individual determinants, and one can take advantage of the basis of configuration state functions in the diagonalization of the Hamiltonian to reduce the memory footprint significantly.</p>
https://doi.org/10.5281/zenodo.4896769
oai:zenodo.org:4896769
Academic Press
https://doi.org/10.1016/bs.aiq.2021.04.001
https://arxiv.org/abs/arXiv:1812.06902v2
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.4896768
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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Selected configuration interaction
Spin adaptation
Configuration state functions
Spin-adapted selected configuration interaction in a determinant basis
info:eu-repo/semantics/article
oai:zenodo.org:7735177
2023-03-15T02:26:59Z
user-trex
user-eu
Pittonet, Sara
Santori, Mirko
Schillaci, Andrea
2020-12-18
<p>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.</p>
<p>This document is intended to present the TREX Web Platform (https://trex-coe.eu) and the plan for its evolution over the three years of the project.</p>
https://doi.org/10.5281/zenodo.7735177
oai:zenodo.org:7735177
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735176
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC
TREX Web platform
D7.2 – TREX Web platform
info:eu-repo/semantics/report
oai:zenodo.org:7753407
2023-03-21T02:26:39Z
openaire
user-trex
user-eu
Coppens, François
Jalby, William
Scemama, Anthony
2023-03-20
<p>TREX is taking part in the EuroHPC Summit 2023 in Göteborg, Sweden, during the poster session on day 1 (20 March).</p>
<p>We present here the software development strategy and the current achievements of the European Centre of Excellence “Targeting Real chemical accuracy at the EXascale” (TREX). The main objective of TREX is the development of a user-friendly and open-source software suite in the domain of stochastic electronic structure simulations, which integrates a set of flagship quantum Monte Carlo codes within an interoperable, high-performance platform. The core of our software efforts is the creation of two libraries, the TREXIO and the quantum Monte Carlo kernel library (QMCkl).</p>
https://doi.org/10.5281/zenodo.7753407
oai:zenodo.org:7753407
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7753406
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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EuroHPC Summit 2023, Göteborg, Sweden, 20-23 March 2023
Leveraging stochastic electronic structure methods at the exascale
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:7108146
2022-11-04T11:29:37Z
openaire
user-trex
user-eu
Edgar Landinez Borda
Gianfranco Abrusci
Ali Alavi
Vijay Gopal Chilkuri
François Coppens
Claudia Filippi
A. Delval
Michal Hapka
M. Hoffer
William Jalby
Pablo Lopez Rios
Kosuke Nakano
Pablo de Oliveira Castro
R. Panades
Kasia Pernal
Evgeny Posenitskiy
Ravindra Shinde
Adam Sokół
Sandro Sorella
Anthony Scemama
2022-09-23
<p>The poster was presented at the Psi-k 2022 conference, August 22-25.</p>
<p>The poster presetns the software development strategy and the current achievements of the European Centre of Excellence “Targeting Real chemical accuracy at the EXascale” (TREX). The main objective of TREX is the development of a user-friendly and open-source software suite in the domain of stochastic electronic structure simulations, which integrates a set of flagship quantum Monte Carlo codes within an interoperable, high-performance platform. Core of our software efforts is the creation of two libraries, the TREXIO and the quantum Monte Carlo kernel library (QMCkl).</p>
https://doi.org/10.5281/zenodo.7108146
oai:zenodo.org:7108146
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7108145
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Psi-k 2022, Psi-k Conference 2022, Lausanne, Switzerland, 23-25 August 2022
TREX
exascale
Quantum Monte Carlo
TREXIO
QMCkl
Leveraging stochastic electronic structure methods at the exascale
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:7735142
2023-03-15T02:26:55Z
user-trex
user-eu
Scemama, Anthony
Vijay Gopal Chilkuri
Ammar, Abdallah
Alavi, Ali
2022-03-28
<p>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), we investigate ways to overcome new difficulties that will arise when running exascale simulations.</p>
<p>Exascale machines will often be used to run simulations that can’t run on smaller systems. So the computed data will be particularly valuable to users, and it should not be lost by accident during the simulation. In addition, an exascale machine will be such a complex piece of hardware and software that it is not reasonable to neglect system failures in the design of dedicated software. The first section of this document discusses different strategies used to make simulations robust to system failures.<br>
</p>
https://doi.org/10.5281/zenodo.7735142
oai:zenodo.org:7735142
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735141
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC
TREX codes
D4.2 – Report on algorithms for exascale robustness (fault tolerance and large-scale communications) in QMC flagship codes
info:eu-repo/semantics/report
oai:zenodo.org:10726621
2024-03-25T16:20:34Z
user-trex
Pernal, Katarzyna
Casula, Michele
Rupp, Matthias
Hapka, Michal
2024-01-30
<p>This report documents the creation of four datasets for modelling and benchmarking computational methods. They are dedicated to further investigations of systems, which have been used for demonstrations in work package (WP) 5, i.e. hydrogen under pressure, protonated water hexamer and molecular interactions in excited-state organic dimers. The datasets have been developed in the groups of Michele Casula (CNRS), Matthias Rupp (LIST), Kasia Pernal (TUL), and Michal Hapka (University of Warsaw). The description of each dataset presented in the report includes a motivation for its creation, a description of computational protocols used to generate data in the set, a description of data included in the set, and a presentation of the data structure.</p>
https://doi.org/10.5281/zenodo.10726621
oai:zenodo.org:10726621
Zenodo
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.10726620
info:eu-repo/semantics/restrictedAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
D5.4 – Datasets made available for benchmarking and ML modelling
info:eu-repo/semantics/report
oai:zenodo.org:10726799
2024-03-07T15:16:40Z
openaire
user-trex
Skelin, Mladen
Ceperley, David
Benali, Anouar
Marzari, Nicola
Zhang, Shiwei
Sukurma, Zoran
Slootman, Emiel
Pierleoni, Carlo
Carleo, Giuseppe
Tkatchenko, Alexander
Makkonen, Ilja
Posenitskiy, Evgeny
Giner, Emmanuel
Umrigar, Cyrus
Mitas, Lubos
Morales-Silva, Miguel
Zen, Andrea
Wagne, Lucas
Bernheimer, Liam
Rubenstein, Brenda
Gill, Peter
Filippi, Claudia
Scemama, Anthony
Casula, Michele
Rupp, Matthias
Alavi, Ali
Jalby, William
Auweter, Axel
Hapka, Michał
Stich, Ivan
Nakano, Kosuke
2024-02-12
<p>The TREX Center of Excellence in Exascale Computing organises the "<a href="https://trex-coe.eu/events/bridging-quantum-monte-carlo-and-high-performance-simulations" target="_blank" rel="noopener"><strong>Bridging Quantum Monte Carlo and High-Performance Simulations" Symposium</strong></a>, took place from February 5 to 9, 2024, in Esch-sur-Alzette, Luxembourg.</p>
<p>The symposium focuses on the latest developments in quantum Monte Carlo (QMC) methods, also in relation to high-performance computing (HPC). Topics covered include materials simulations with QMC, method developments, HPC implementations, machine learning for QMC, trans-correlated methods, and others. The event will also feature some practical demonstrations to showcase the progress of TREX codes and libraries, including QMCkl and TREXIO.</p>
<p>This symposium is tailored for researchers, scientists, and professionals within the quantum chemistry and physics, materials science, and high-performance computing domains.</p>
<p>Visit the TREX website to learn more: <a href="https://trex-coe.eu/" target="_blank" rel="noopener">https://trex-coe.eu/</a></p>
https://doi.org/10.5281/zenodo.10726799
oai:zenodo.org:10726799
Zenodo
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.10726798
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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TREX Symposium, Bridging Quantum Monte Carlo and High-Performance Simulations A TREX Centre of Excellence in Exascale Computing Symposium, Esch-sur-Alzette, Luxembourg, 5-9 February 2024
TREX Symposium: Bridging Quantum Monte Carlo and High-Performance Simulations
info:eu-repo/semantics/lecture
oai:zenodo.org:10671600
2024-02-22T08:39:27Z
openaire
user-trex
user-eu
Filippi, Claudia
Ravindra, Shinde
Scemama, Anthony
Chilkuri, Vijay Gopal
Nakano, Kosuke
2022-06-24
<p>The <a href="https://trex-coe.eu/events/qmc-hands-summer-workshop-0" target="_blank" rel="noopener">QMC Hands-on Summer Workshop</a> was held from 20 to 23 June 2022. </p>
<p>The <a href="https://www.youtube.com/playlist?list=PLtNjYPIYe2t0NpT8gGX988tsZrvnc3T6K" target="_blank" rel="noopener">video recording of the event is available here</a>. </p>
<p>Hands-on tutorials are available on the following links:</p>
<ul>
<li><a href="https://trex-coe.github.io/school-slovakia-2022/01-Intro_qp.html" target="_blank" rel="noopener">Introduction to Quantum Package</a></li>
<li><a href="https://trex-coe.github.io/school-slovakia-2022/02-Champ.html" target="_blank" rel="noopener">Introduction to CHAMP</a></li>
<li><a href="https://trex-coe.github.io/school-slovakia-2022/03-JobScripts.html" target="_blank" rel="noopener">Job script examples</a></li>
<li><a href="https://trex-coe.github.io/school-slovakia-2022/04-QP_CHAMP.html" target="_blank" rel="noopener">Ground state QMC calculations</a></li>
<li><a href="https://trex-coe.github.io/school-slovakia-2022/05-ExcitedStates.html" target="_blank" rel="noopener">Excited state calculations</a></li>
</ul>
https://doi.org/10.5281/zenodo.10671600
oai:zenodo.org:10671600
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.10579086
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC Hands-on Summer Workshop, Mojmírovce, Slovakia, 20-23 June 2022
QMC Hands-on Summer Workshop 20-23 June 2022 Presentations
info:eu-repo/semantics/lecture
oai:zenodo.org:5792161
2021-12-20T01:48:45Z
openaire
user-trex
user-eu
Scemama, Anthony
Giner, Emmanuel
Benali, Anouar
Loos, Pierre-Francois
Caffarel, Michel
2021-12-19
<p>Range-separated DFT was implemented within selected configuration interaction (sCI).[1] The PBE density functional is used for the short-range correlation, and CIPSI is used for the long-range.</p>
<p>The introduction of DFT for short range correlation has multiple benefits for QMC simulations. First, it reduces significantly the size of the CI expansion by several orders of magnitude. Secondly, it mimics the effect of a short-range correlation factor such as the Jastrow factor used in QMC simulations, leading to a significant improvement of the nodal surfaces, and energy differences.</p>
<p>The implementation was made in the open source program Quantum Package,[2] which is already interfaced with interfaced with several QMC codes.</p>
<p>---<br>
[1] doi:10.1063/1.5082638<br>
[2] doi:10.1021/acs.jctc.9b00176</p>
https://doi.org/10.5281/zenodo.5792161
oai:zenodo.org:5792161
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.5792160
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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Pacifichem 2021, Hawaii, 18-19 December 2021
CIPSI
QMC
Diffusion Monte Carlo with range-separated DFT/CIPSI trial wave functions
info:eu-repo/semantics/lecture
oai:zenodo.org:7180354
2024-02-16T14:45:45Z
openaire
user-trex
user-eu
Anthony Scemama
William Jalby
Vijay Gopal Chilkuri
Evgeny Posenitskiy
Pablo de Oliveira Castro
Cedric Valensi
2022-10-10
<p>The TREX European Center of Excellence focuses on high-accuracy quantum mechanical methods, essential in many different fields of application such as new material design or photochemistry. Among these methods, Quantum Monte Carlo (QMC) approaches are particularly well adapted to exascale architectures. Our ambition is to help the community take advantage of exascale machines through the use of our HPC software.</p>
<p>We will review the presentation progress along the three following axes:</p>
<ul>
<li>TREXIO: A common I/O library and file format for easily exchanging data between applications, facilitating high-throughput computing workflows,</li>
<li>QMCkl: A library of computational kernels specific to QMC applications written together by QMC and HPC experts, taking advantage of both CPUs and GPUs,</li>
<li>An integrated workflow including performance analysis (MAQAO) and numerical accuracy measurements (Verificarlo) is to be used for the development of QMC kernels and more generally for improving the applications. In particular, we plan to identify the best performance usage of QMCkl and also to adjust the performance with numerical precision requirements.</li>
</ul>
<p>Visit the TREX website and learn more about the TREX Libraries at <a href="https://www.trex-coe.eu/trex-quantum-chemistry-libraries">www.trex-coe.eu/trex-quantum-chemistry-libraries</a></p>
https://doi.org/10.5281/zenodo.7180354
oai:zenodo.org:7180354
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7180353
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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CECAM Workshop 2022, Co-Design for HPC in Computational Materials and Molecular Science, Lausanne, Switzerland, 3 October -5 October 2022
Libraries developed in the TREX Center of Excellence - poster presented at the CECAM Workshop 2022
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:7784062
2023-06-09T12:38:17Z
user-trex
user-eu
Zazzeri, Niccolo
Calamai, Lorenzo
2023-03-17
<p>Leading experts in quantum chemistry and electronic structure methods are gathering at the upcoming <strong>TREX workshop on "Quantum-Chemical Methods for Strongly Correlated Systems"</strong>. The event will take place from <strong>18-20 April 2023</strong> and will be hosted by the <strong>TREX Center of Excellence </strong>and <strong>Lodz University of Technology</strong>.</p>
<p>The workshop aims to bring together researchers from academia and industry to share their latest findings and discuss recent developments in quantum-chemical methods for strongly correlated systems. Strong correlation effects pose a major challenge in many areas of chemistry and materials science, and the workshop will provide an in-depth exploration of the latest developments in electronic structure methods for strongly correlated systems.</p>
<p><a href="https://trex-coe.eu/events/trex-workshop-electronic-structure-methods-strong-correlation-theory-computational">Find out more.</a></p>
https://doi.org/10.5281/zenodo.7784062
oai:zenodo.org:7784062
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7784061
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
TREX Workshop on Quantum-Chemical Methods for Strongly Correlated Systems, Lodz, Poland, 18-20 April 2023
QMC
quantum-chemical methods
HPC
Workshop Flyer on Quantum-Chemical Methods for Strongly Correlated Systems
info:eu-repo/semantics/other
oai:zenodo.org:7107334
2022-11-04T11:33:16Z
openaire
user-trex
user-eu
Ravindra Shinde
Edgar Landinez
Stuart Shepard
Alice Cuzzocrea
Anthony Scemama
Claudia Filippi
2022-09-15
<p>The poster was presented at the Psi-k 2022 conference, August 22-25.</p>
<p>We present the recent progress in developing a high-performance and user-friendly program suite – the Cornell-Holland Ab-initio Materials Package (CHAMP) -- for performing accurate and efficient quantum Monte Carlo (QMC) calculations of molecular systems. A prominent capability of CHAMP is the efficient computation of analytical interatomic forces, also in combination with the fast evaluation of multi-determinant expansions and their derivatives. The code utilizes the latest processor instructions to perform vectorized tasks and is optimized for upcoming exascale computing facilities.</p>
<p>The code offers various capabilities such as variational Monte Carlo (VMC), diffusion Monte Carlo (DMC), and optimization of many-body wave functions by energy minimization for ground and excited states. The other prominent features of CHAMP include the efficient computation of analytical interatomic forces and a compact formulation for the fast evaluation of multi-determinant expansions and their derivatives.</p>
https://doi.org/10.5281/zenodo.7107334
oai:zenodo.org:7107334
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7107333
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Psi-k 2022, Psi-k Conference 2022, Lausanne, Switzerland, 22-25 August 2022
TREX
CHAMP
Quantum Monte Carlo
exascale
Championing stochastic electronic structure methods with CHAMP
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:7744250
2023-03-17T14:26:36Z
openaire
user-trex
user-eu
Bettencourt, Matt
Rossi, Giacomo
Molinari, Diego
Ippolito, Mariella
2023-03-16
<p>The <strong>TREX Centre of Excellence</strong>, together with <strong>CINECA</strong>, has organised the <a href="https://trex-coe.eu/events/trex-hackathon-iii">TREX Hackathon III</a> in Bologna, Italy. The Hackathon was held in CINECA's Dipartimento HPC Rita Levi Montalcini Room, CINECA's main building, Via Magnanelli 6, 40033 CASALECCHIO DI RENO (BO).</p>
<p>The Hackathon is targeting TREX code developers to port their codes to run on GPUs or optimize their applications that already run on GPUs. With the participation of experts from worldwide popular organizations such as Nvidia and Intel, the Hackathon will be a unique opportunity to learn more about GPUs, develop performance improvements, and improve the portability of the TREX flagship codes to new architectures.</p>
<p>See the <a href="https://trex-coe.eu/events/trex-hackathon-iii">official event page</a> for more details.</p>
https://doi.org/10.5281/zenodo.7744250
oai:zenodo.org:7744250
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7744249
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
TREX Hackathon III, Bologna, Italy, 6-8 March 2023
QMC
TREX flagship codes
GPU
Marconi 100
TREX Hackathon
TREX Hackathon III at CINECA
info:eu-repo/semantics/lecture
oai:zenodo.org:5718937
2021-11-24T15:42:08Z
user-trex
user-eu
Scemama, Anthony
2021-11-22
<p>This tutorial presents the IRPF90 code generator. In this tutorial, we learn how to use IRPF90 by writing a molecular dynamics code with Verlet's algorithm.</p>
https://doi.org/10.5281/zenodo.5718937
oai:zenodo.org:5718937
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.5718936
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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programming fortran
IRPF90 tutorial
info:eu-repo/semantics/lecture
oai:zenodo.org:4708403
2021-04-28T09:07:14Z
openaire
user-trex
user-eu
Anthony Scemama
2021-04-22
<p>Presentation of:</p>
<p>- TREX</p>
<p>- QMCkl</p>
<p>- TREXIO</p>
https://doi.org/10.5281/zenodo.4708403
oai:zenodo.org:4708403
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.4708402
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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library
Quantum chemistry
Library development within TREX
info:eu-repo/semantics/lecture
oai:zenodo.org:7735122
2023-03-15T02:26:59Z
user-trex
user-eu
Hellsvik, Johan
Jordan, Joe
Medeiros, Daniel
Villa, Alessandra
Camus, Kévin
Jalby, William
Scemama, Anthony
Pleiter, Dirk
2022-05-26
<p>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 architectures. This ranges from the efficient use of SIMD instructions to the use of highly parallel compute accelerators like Graphics Processing Units (GPUs).</p>
<p>For assessing the applications in terms of scalability, it needs to be taken into account that they differ in terms of their principle ability to be highly parallelized. Some of the applications, e.g. QMC=Chem, implement scalable methods with a strong focus on scalability, which could be demonstrated using up to 32,768 CPU cores. Furthermore, very encouraging results have been obtained for TurboRVB from GPU acceleration using Europe’s currently fastest supercomputer, i.e. JUWELS Booster.</p>
<p>The performance results collected for this deliverable will help to guide further work and optimisations during the second half of the project.</p>
https://doi.org/10.5281/zenodo.7735122
oai:zenodo.org:7735122
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735121
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC
HPC
D3.3 – Initial report on the performance characteristics on relevant hardware for upcoming supercomputers
info:eu-repo/semantics/report
oai:zenodo.org:7735045
2023-03-15T02:26:59Z
user-trex
user-eu
Posenitskiy, Evgeny
Scemama, Anthony
2021-09-29
<p>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. </p>
<p>The objective of the TREX Input/Output (TREXIO) library is to facilitate 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 Excellence (CoE): Neci, GammCor, Quantum Package, QMC=Chem, Champ,<br>
TurboRVB. In the long term, we expect this library to be also adopted by codes outside of the CoE. Data is read from or written to files in which the electronic wave function, reduced density matrices, integrals, etc. are stored, and an Application Programming Interface (API) is provided to store and retrieve the data in the files. To maximize the portability of the library, the source code is<br>
written in the C99 language, and it is released under the BSD-3 clause license.</p>
https://doi.org/10.5281/zenodo.7735045
oai:zenodo.org:7735045
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735044
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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QMC
TREX codes
D2.2 – Report on the final release of the I/O library.
info:eu-repo/semantics/report
oai:zenodo.org:5718286
2021-11-22T12:48:25Z
user-trex
user-eu
Scemama, Anthony
2021-11-22
<p>Lecture given for the Advanced Computational Techniques week of the Master Theoretical Chemistry and Computational Modelling (TCCM) in Paris Sorbonne.</p>
https://doi.org/10.5281/zenodo.5718286
oai:zenodo.org:5718286
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.5718285
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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Parallelism
Fundamentals of parallelization
info:eu-repo/semantics/lecture
oai:zenodo.org:7735154
2023-03-15T02:27:00Z
user-trex
user-eu
Stich, Ivan
2022-08-31
<p>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 sort most of the planned activities: a distinction is made based on the subject (HPC, quantum chemistry), between the planned, upcoming and future events, between events internal to the consortium and events open to external audiences. Document D6.2 is structured into 6 Chapters. Chapter 2 outlines the overall training and education strategy. Internal training and education activities are described in Chapter 3. The largest section, Chapter 4, describes the activities open to external audiences. Chapter 5 deals with the impact of the events. Chapter 6 gives the summary and perspectives.</p>
https://doi.org/10.5281/zenodo.7735154
oai:zenodo.org:7735154
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735153
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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QMC
TREX Training Programme
D6.2 – First report on the status of organisation of training events and activities, including validation surveys. V1.0
info:eu-repo/semantics/report
oai:zenodo.org:7735146
2023-03-15T02:26:59Z
user-trex
user-eu
Dubecky, Matus
2021-01-29
<p>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 (regular updates are envisaged in due course). In addition to the training/education event and audience types mentioned above, various criteria are used to sort most of the planned activities: a distinction is made based on the subject (HPC, quantum chemistry), or between the planned and additional events, or between events internal to the consortium and events open to an external audience. Document D6.1 thus contains a description of the overall strategy (Chapter 2) together with an overview and timeline for the planned events, internal training and education activities (Chapter 3), and, activities open to external audiences (Chapter 4). The events with an external outreach are each summarised on a summary sheet that includes the currently available details (place, format, content, requirements, objectives, etc.). The early events are generally more detailed than the later ones. Promotion of training activities and engagement (Chapter 5) is followed by the Summary and perspectives (Chapter 6).</p>
https://doi.org/10.5281/zenodo.7735146
oai:zenodo.org:7735146
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735145
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC
TREX training programme
D6.1 – Training and Education Strategy and Plan V1.0
info:eu-repo/semantics/report
oai:zenodo.org:4321302
2021-04-28T09:07:20Z
openaire
user-trex
user-eu
Scemama, Anthony
Filippi, Claudia
2020-06-18
<p>Video available here: <a href="https://youtu.be/-scLUoHmFo4?t=3420">https://youtu.be/-scLUoHmFo4?t=3420</a></p>
<p><strong>Targeting Real chemical accuracy at the EXascale</strong></p>
<p><em>Quantum mechanical simulations play an important role in scientific and industrial applications, where understanding at the atomistic and electronic level is needed. In this context, density functional theory is generally the method of choice thanks to its relatively low computational cost and ability to appropriately describe the electronic properties of a variety of systems. Despite the many successes, there are however materials or classes of materials properties (e.g. magnetic systems, photo-induced processes, non-covalent interactions), where the mean-field picture becomes insufficient, and the fully correlated nature of the system must be considered. The computational cost of high-accuracy quantum mechanical approaches is orders of magnitudes larger than the cost of density functional theory, and their implementation must be reconsidered in order to take advantage of the architecture of modern and future supercomputers.</em></p>
<p><em>The TREX European Center of Excellence (CoE) will start in October. It aims at developing and promoting an open-source, high-performance software platform in the domain of high-accuracy (stochastic) quantum chemical simulations, designed for the upcoming Exascale architectures. Here, we will present the main aspects of the TREX CoE and, in particular, describe our strategy to design a high-performance library for quantum Monte Carlo simulations</em></p>
https://doi.org/10.5281/zenodo.4321302
oai:zenodo.org:4321302
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.4321301
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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CECAM Webinars - The importance of being H.P.C. Earnest, 18 June 2020
Software development strategy in the TREX Center of Excellence
info:eu-repo/semantics/lecture
oai:zenodo.org:6630372
2022-06-10T13:50:39Z
openaire
user-trex
user-eu
Michał Hapka
Katarzyna Pernal
2022-06-10
<p>Presentation on dispersion interactions in exciton-localized states given at the OpenMolcas developers' workshop, June 2022.</p>
https://doi.org/10.5281/zenodo.6630372
oai:zenodo.org:6630372
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.6630371
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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symmetry-adapted perturbation theory, noncovalent interactions, excited states
Dispersion interactions in exciton-localised states. Theory and applications to π − π* and n − π* excited states.
info:eu-repo/semantics/lecture
oai:zenodo.org:6364722
2022-07-12T07:59:16Z
user-trex
user-eu
Pittonet, Sara
Abergas-Arteza, Julie
Mariani, Jacopo
2021-10-28
<p>Outcomes of the first TREX e-School on Quantum Monte Carlo with TurboRVB</p>
<p>Quantum Monte Carlo (QMC) methods have never been so appealing according to the engagement rate of the first edition of the TREX e-School on Quantum Monte Carlo. Jointly organised by TREX, the Centre of Excellence in Exascale Computing for quantum chemistry and materials science, together with the Psi-k network and the International School for Advanced Studies (SISSA), from 12 to 16 July 2021 the virtual summer school hosted 66 students and trained 24 selected applicants in using TurboRVB as the main code for QMC applications and tutorials.</p>
<p> </p>
https://doi.org/10.5281/zenodo.6364722
oai:zenodo.org:6364722
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.6364721
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
TurboRVB
TREX school
HPC
QMC
TREX code
A new generation of HPC developers using quantum Monte Carlo (QMC) methods is growing
info:eu-repo/semantics/report
oai:zenodo.org:10726569
2024-03-25T16:19:32Z
user-trex
Rupp, Matthias
Casula, Michele
2023-12-22
<p>The TREX EU Centre of Excellence investigates implementations of Quantum Monte Carlo (QMC) calculations optimized for exascale high-performance computing. These calculations are high-accuracy quantum-chemical and materials simulations that are inherently parallelizable and computationally demanding. Thus, they are uniquely positioned to utilize and explore the upcoming exascale supercomputer architectures. TREX focuses on the development and promotion of an open-source, high-performance software platform of inter-operable flagship codes and exascale-ready libraries.</p>
<p>This scope includes, in work package 5, applications of these QMC methods to atomistic systems that are highly and directly relevant for technological progress and society. One of these systems is water, the “liquid of life.” In addition, TREX investigates Machine Learning Potentials (MLPs) to greatly accelerate QMC dynamics simulations in work package 4, enabling running more and longer simulations with larger unit cells, a task that will remain computationally unfeasible using only QMC calculations for the foreseeable future.</p>
<p>This Periodic Activity Report D5.2 centers on results obtained via MLPs for water. Because the study of water H2O is strongly linked to the physics and chemistry of hydrogen H, results for hydrogen under pressure are included as well. This report is related to deliverables D4.4, D5.3, and D5.4.</p>
<p>Michele Casula’s group (CNRS) investigated hydrogen’s role in hydrogen bonds of water by exploring electronic properties affecting bond dynamics. Their study on protonated water hexamers using QMC methods revealed temperature-dependent proton behaviour. To extend findings, they developed an MLP for water clusters. Ongoing work focuses on improving agreement and studying QMC noise effects on MLP quality and long-range interactions’ impact on charged systems.</p>
<p>They also studied the phase diagrams of hydrogen (H) and hydrogen-rich materials due to H’s relationship with water and high-temperature superconductivity found in H-rich materials. These phase diagrams are very rich, with many competing phases. Resolving them is highly challenging and requires coupling QMC calculations for electrons with path-integral molecular dynamics or path-integral Monte Carlo for quantum nuclei. Lower levels of theory cannot predict these phase diagrams. One of H’s most accurate phase diagrams was calculated with the TREX code TurboRVB within work package 5.</p>
<p>The usual strategy of training an MLP directly on QMC reference data fails as it is computationally too expensive to generate enough QMC training data. Instead, QMC corrections to a computationally cheaper physical baseline method, such as Density Functional Theory (DFT), were employed. This “∆-learning” approach requires less QMC training data. The group of Sandro Sorella (SISSA) developed a ∆-learning MLP, enabling them to train an accurate model using only 684 QMC calculations. They used this model to study the liquid-liquid phase transition of high-pressure hydrogen.</p>
<p>To enable further studies, the groups of Matthias Rupp (UKON, LIST) and Michele Casula (CNRS) collaborate to determine whether so-called “ultra-fast potentials” trained on DFT reference data can be used as baseline potential for the ∆-learning approach. This would enable a computational speed-up by several orders of magnitude, paving the way to a more extended and comprehensive study of the phase diagrams of H and H-rich materials. Further efforts were made towards improved workflows for training set generation.</p>
<p>Overall, nine scientific studies were published that acknowledge TREX funding, in journals including Nature Physics and Nature Communications.</p>
https://doi.org/10.5281/zenodo.10726569
oai:zenodo.org:10726569
Zenodo
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.10726568
info:eu-repo/semantics/restrictedAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
D5.2 – Report on machine learning results delivered for water systems
info:eu-repo/semantics/report
oai:zenodo.org:10726037
2024-03-25T16:19:21Z
user-trex
de Oliveira Castro, Pablo
Coppens, Francois
Delval, Aur´elien
Petit, Eric
2023-09-27
<p>This deliverable adresses the critical concern of floating-point accuracy in numerical simulations and computation-intensive codes, emphasizing the need for early detection and resolution of numerical bugs. It introduces Verificarlo-CI, a continuous integration workflow that monitors and optimizes numerical accuracy during code development within QMCkl. It also details the design of optimized versions of Sherman-Morrison-Woodbury (SMWB) kernels and show they achieve a good tradeoff between accuracy and performance. The report also explores the benefits of mixed precision in the CHAMP code. Overall, it underscores the importance of early numerical accuracy assessment and offers practical solutions for tuning code performance and accuracy.</p>
https://doi.org/10.5281/zenodo.10726037
oai:zenodo.org:10726037
Zenodo
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.10726036
info:eu-repo/semantics/restrictedAccess
Creative Commons Attribution 4.0 International
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D3.5 – Report on the reduction of numerical precision for computation and I/O
info:eu-repo/semantics/report
oai:zenodo.org:7624691
2023-02-09T14:26:47Z
openaire
user-trex
user-eu
Filippi, Claudia
Alavi, Ali
Pernal, Kasia
Nakano, Kosuke
Posenitskiy, Evgeny
Scemama, Anthony
Pittonet, Sara
Shinde, Ravindra
López Ríos, Pablo
Tenti, Giacomo
Zen, Andrea
Shepard, Stuart
2023-02-09
<p>Here is the presentation from the TREX Webinar on "<strong>High Performance Software Solutions for Quantum Mechanical Simulations at the Exascale</strong>” that took place on 8 February 2023.</p>
<p>This webinar walked participants through TREX's six different quantum chemistry codes and the open-source libraries optimized for upcoming Exascale systems, which are ready to be integrated into quantum chemical codes that will benefit from the Exascale transition.</p>
<p>You can find the recording on the event page: <a href="https://trex-coe.eu/events/trex-high-performance-software-solutions-quantum-mechanical-simulations-exascale">https://trex-coe.eu/events/trex-high-performance-software-solutions-quantum-mechanical-simulations-exascale</a></p>
https://doi.org/10.5281/zenodo.7624691
oai:zenodo.org:7624691
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7624690
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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Quantum Monte Carlo
Software
Quantum Mechanical Simulations
exascale
High Performance Computing
NECI
TurboRVB
Quantum Package
QMC=CHEM
CHAMP
GAMMCOR
TREX I/O
QMCkl library
TREX High Performance Software Solutions for Quantum Mechanical Simulations at the Exascale
info:eu-repo/semantics/lecture
oai:zenodo.org:6821103
2022-11-04T11:35:46Z
openaire
user-trex
user-eu
Axel Auweter
Michele Casula
William Jalby
Sara Pittonet
Jean-Marc Denis
Romain Dolbeau
Marie-Ann Garigue
Craig Prunty
2022-07-12
<p>The poster was presented at Teratec 2022, June 14-15.</p>
<p>Computers can perform extremely fast calculations which would take human beings years to accomplish, accelerating innovation to unprecedented levels. High-performance computing (HPC) and high-throughput computing (HTC) have enabled us to simulate large-scale complex processes and analyze tremendous amounts of data, benefitting applications ranging from climate research and drug discovery to material design. Emerging exascale computers will make the best even better, 50 times faster than today's most powerful supercomputers.</p>
<p>The TREX Center of Excellence (CoE) federates European scientists, HPC stakeholders, and SMEs to develop and apply high-performance software solutions for high-accuracy quantum mechanical simulations at the exascale.</p>
<p>In June 2022, TREX participated in the Teratec 2022 Forum as an exhibitor of the Europa Village. TREX also joined forces with SIPEARL and ATOS in the EMOPASS project, and use QMCKL and TREX applications to test SIPEARL processors, empowering the European microprocessors' industry.</p>
<p> </p>
https://doi.org/10.5281/zenodo.6821103
oai:zenodo.org:6821103
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.6821102
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
HPC
stochastic quantum chemical simulations
exascale
TREX at TERATEC 2022: Enabling the community codes for stochastic quantum chemical simulations at he exascale
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:6628671
2022-06-10T13:50:32Z
openaire
user-trex
user-eu
Pablo Lopez Rios
Philip Haupt
Ali Alavi
2022-06-08
<p>Presentation on "Optimization of Jastrow factors for Similarity Transformed quantum chemical methods" for the OpenMolcas developers' workshop 2022.</p>
https://doi.org/10.5281/zenodo.6628671
oai:zenodo.org:6628671
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.6628670
info:eu-repo/semantics/openAccess
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10th OpenMolcas Developers' Workshop, Uppsala University,, 8-10 June 2022
explicitly correlated quantum chemical methods
Jastrow factorn optimization
transcorrelation
Optimization of Jastrow factors for Similarity Transformed quantum chemical methods
info:eu-repo/semantics/lecture
oai:zenodo.org:5607748
2021-10-29T01:48:46Z
user-trex
user-eu
Sara Pittonet Gaiarin
Michele Casula
Jacopo Mariani
2021-10-28
<p>Quantum Monte Carlo (QMC) methods belong to one of the most accurate families of numerical approaches for materials and electronic structure calculations. Moreover, the steady increase of computer power in HPC machines is very much suitable for the development and usage of stochastic ab initio methods, which - beside the high precision - are highly parallelizable and enjoy a favorable scaling with the system size. To build a large user community, itis of paramount importance to disseminate the knowledge, information, and practice of this kind of methods, particularly among students and young researchers.</p>
<p><strong>With this target in mind, from 12 to 16 July TREX, the Centre of Excellence in Exascale Computing for quantum chemistry, organised the first e-School on Quantum Monte Carlo, training students to use TurboRVB as the main code for QMC applications and tutorials, a unique opportunity to provide a comprehensive introduction to QMC methods without any prerequisite. The e-School was sponsored by the TREX project, the </strong><a href="https://psi-k.net/"><strong>Psi-k </strong></a><a href="https://psi-k.net/"><strong>network</strong></a><strong> and SISSA, the </strong><a href="https://www.sissa.it/"><strong>International School for Advanced Studies</strong></a><strong> located in Trieste, Italy.</strong></p>
https://doi.org/10.5281/zenodo.5607748
oai:zenodo.org:5607748
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.5607747
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Creative Commons Attribution 4.0 International
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TREX e-School on Quantum Monte Carlo with TurboRVB, Online, 12-16 July 2021
Quantum Monte Carlo
QMC
Exascale Computing
Quantum Chemistry
A new generation of HPC developers using quantum Monte Carlo (QMC) methods is growing
info:eu-repo/semantics/report
oai:zenodo.org:4696165
2021-04-28T09:07:15Z
openaire
user-trex
user-eu
Anthony Scemama
2021-04-16
<p>Webinar organized by Institut Chimie Radicalaire & Centre de Calcul Intensif Aix-Marseille.</p>
<p>The technological evolution of computer hardware is such that gaining performance in computer codes has become increasingly difficult over the last 20 years. I will show where are the bottlenecks, and then I will present simple strategies to adapt the codes to take advantage of the hardware</p>
https://doi.org/10.5281/zenodo.4696165
oai:zenodo.org:4696165
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.4696164
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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HPC
Quantum chemistry
Matrix multiplication
Guidelines for improving the performance of computer programs
info:eu-repo/semantics/lecture
oai:zenodo.org:5720842
2021-11-23T13:48:48Z
openaire
user-trex
user-eu
Affinito, Fabio
2021-10-21
<p>In order to compete in the demanding rush in high-precision quantum chemical simulation methods, the TREX Center of Excellence (CoE) federates European scientists, High Performance Computing (HPC) stakeholders, and SMEs to develop and apply high-performance software solutions for quantum mechanical simulations at the exascale. The final goal of the project is to develop a set of flagship Quantum Monte Carlo codes, able to exploit the capabilities of the recent exascale computers at their highest.</p>
<p>The next generation of supercomputers will be able to perform up to 1 Exaflop/s (1018 operations per second), running on parallel on tens of thousands of cores.<br>
The two first pre-Exascale systems, financed by the EuroHPC JU, LUMI in Finland and Leonardo in Italy will be installed at the end of 2021.</p>
<p>Quantum Montecarlo methods can leverage this computational power thanks to the intrinsic parallelism of the QMC trajectories.</p>
<p>The TREX Center of Excellence joins the forces and the expertise of the experts in the fields of quantum chemistry with the skills of computational scientists and HPC experts with the aim is to guide the evolution of the QMC codes in order to increase their efficiency.</p>
https://doi.org/10.5281/zenodo.5720842
oai:zenodo.org:5720842
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.5720841
info:eu-repo/semantics/openAccess
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Recent developments in quantum Monte Carlo - CECAM Flagship Workshop, Roma, Italy, 21-22 October 2021
Quantum chemistry
Materials science
Quantum Monte Carlo methods
Exascale
High Performance Computing
TREX Targeting REal Accuracy at eXascale
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:8038367
2023-06-15T09:24:19Z
openaire
user-trex
user-eu
Jalby, William
Valensi, Cédric
Blaas-Schenner, Claudia
Vialov, Ivan
Vysocký, Ondřej
Tomáš PANOC
Vavrik, Radim
2023-06-05
<p>The TREX project, in collaboration with the Austrian, Czech, and Slovak National Competence Centres for HPC, is hosting the <a href="https://trex-coe.eu/events/trex-workshop-code-tuning-exascale">"Code Tuning for the Exascale"</a> workshop in Bratislava, Slovakia, from June 5th to 7th.</p>
<p>This workshop is specifically designed for code developers and focuses on code optimisation. Participants will have the opportunity to engage in tutorials and training activities that emphasize performance, power consumption, and energy efficiency in HPC systems. The workshop also featured hands-on sessions showcasing the TREX CHAMP code and other valuable tools.</p>
<p>The main objectives of the workshop are to enhance the practical experience in optimising HPC systems, help participants align their code implementation with HPC objectives, and provide valuable hands-on experience with practical QMC simulations using the CHAMP code.</p>
<p>See the official event page for more details at <a href="https://trex-coe.eu/events/trex-workshop-code-tuning-exascale">TREX Events.</a></p>
<p> </p>
https://doi.org/10.5281/zenodo.8038367
oai:zenodo.org:8038367
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.8038366
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
TREX Workshop: Code Tuning for the Exascale, Bratislava, Slovakia, 5-7 June 2023
TREX Workshop: Code Tuning for the Exascale
info:eu-repo/semantics/lecture
oai:zenodo.org:10726642
2024-02-29T10:43:26Z
user-trex
Pittonet, Sara
Abergas-Arteza, Julie
Mariani, Jacopo
Abrusci, Gianfranco
Stich, Ivan
Sorella, Sandro
2022-04-19
<p>The document is a direct output of WP7 whose key role in the project is to raise awareness about project results, disseminate major outputs, and engage key stakeholders. The aim of this document is twofold:</p>
<ul>
<li>It gives an overview of the implementation plan to engage the EU stakeholder community on HPC for stochastic quantum chemical simulations.</li>
<li>It demonstrates the impact generated by the different activities carried out so far, linking them to the main outputs produced by the TREX project.</li>
</ul>
<p>This report outlines the communication, dissemination and engagement objectives and actions in the period up to March 2022 (M18). The document provides information on how the project has targeted the main target stakeholders through various channels such as the TREX website, social media, events, schools, and workshops. The document also reports on quantitative and qualitative measures demonstrating the impact of the project.</p>
https://doi.org/10.5281/zenodo.10726642
oai:zenodo.org:10726642
Zenodo
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.10726641
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
D7.4 – Communication, dissemination, and stakeholders engagement interim report, and user uptake updates
info:eu-repo/semantics/report
oai:zenodo.org:7735166
2023-03-15T02:26:59Z
user-trex
user-eu
Pittonet, Sara
Schillaci, Andrea
2020-12-03
<p>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 relevant stakeholder groups while unifying the style of the communication revolving around the project.</p>
<p>While Chapter 1 of this document is intended to give a brief overview of the rationale behind adopting a communication kit inside a project like TREX, in Chapter 2, each section will present one of the items of the final Communication Kit, focusing on their specificities and features. Examples from the current version of the tool are provided in form of screenshots and references have been added for further information. The conclusions are drawn in Chapter 3.</p>
https://doi.org/10.5281/zenodo.7735166
oai:zenodo.org:7735166
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735165
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC
Branding and communication kit
D7.1 – TREX Branding and communication kit
info:eu-repo/semantics/report
oai:zenodo.org:7735063
2023-03-15T02:26:59Z
user-trex
user-eu
Camus, Kévin
Valensi, Cédric
2021-09-28
<p>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 ingredient to successfully accomplish the above target is ensuring that the libraries do provide an improvement in terms of performance, and not at the expense of accuracy. Also, since development is an ongoing process, it is vital to be able to detect early on if a new update caused regressions, in terms of accuracy, performance or stability. To address this concern, a set of benchmarks has been compiled. These benchmarks are intended to offer high-level tests, executable by users of the QMCkl or I/O libraries in order to check their installation as well as by developers of these libraries to detect any regression in terms of accuracy or performance. They will also allow monitoring of the overall evolution of performance during the development of the libraries. The present document is intended as a short user guide to this set of benchmarks. Its purpose is to describe how to exploit it along with the associated repository of performance reports, and how to add new benchmarks to the set. Chapter 2 recaps the content of the deliverable, chapter 3 defines how to use reference values for checking the benchmark results, chapter 4 presents the performance reports, and chapter 5 describes the necessary elements to provide for adding another benchmark to the list. Appendix A: presents the list of benchmarks, along with all necessary information for executing and analysing them. Appendix B: describes how to generate a performance analysis report for a benchmark. Finally, Appendix C: presents the correspondence between the existing reports and the benchmarks versions.</p>
https://doi.org/10.5281/zenodo.7735063
oai:zenodo.org:7735063
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735062
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC
D2.3 – Benchmark data for domain-specific and non-regression performance tests
info:eu-repo/semantics/report
oai:zenodo.org:7682724
2024-02-16T14:46:14Z
user-trex
user-eu
Chilkuri, Vijay Gopal
Delval, Aur´elien
Oliveira, Pablo
Scemama, Anthony
2021-10-29
<p>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 codes independently for exascale architectures, or re-writing a new monolithic code, our strategy is instead to design a new library, Quantum Monte Carlo kernel library (QMCkl), containing the state-of-the-art expertise in the implementation of specific kernels present in each of the three codes. The functions available in this library will allow all the codes to benefit from the optimal implementation of the major kernels of QMC. The three main objectives driving the development of QMCkl are performance, productivity and portability.</p>
https://doi.org/10.5281/zenodo.7682724
oai:zenodo.org:7682724
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7682723
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Quantum Monte Carlo (QMC)
Quantum Monte Carlo kernel library (QMCkI)
open source
Targeting REal chemical accuracy at the eXascale (TREX)
High Perfomance Computing (HPC)
D1.2 - Report on pre-release of open-source human-readable implementation of QMCkl
info:eu-repo/semantics/report
oai:zenodo.org:7682800
2023-03-14T23:01:17Z
user-trex
user-eu
Sorella, Sandro
Scemama, Anthony
2021-03-29
<p>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 Excellence (CoE) (NECI, GammCor, Quantum Package, QMC=Chem, CHAMP, TurboRVB, QML). We expect this library to be also adopted by the community beyond the TREX CoE. The data that needs to be stored in the electronic wave function, which is obtained from a post-Hartree-Fock calculation, or the one- and two-body density matrices, together with the one- and two-electron integrals that are necessary to compute the energy or other properties. As a wave function can be obtained by executing multiple codes in a complex workflow, the library should give the possibility to build the files incrementally using multiple codes.</p>
https://doi.org/10.5281/zenodo.7682800
oai:zenodo.org:7682800
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7682799
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Quantum Monte Carlo (QMC)
High Performance Computing (HPC)
Targeting REal chemical accuracy at the eXascale (TREX)
D2.1 – Report on a first alpha release of the I/O library, ready for WP4
info:eu-repo/semantics/report
oai:zenodo.org:7735082
2023-03-15T02:26:59Z
user-trex
user-eu
Posenitskiy, Evgeny
Scemama, Anthony
Kohulák, Oto
Nakano, Kosuke
Beerens, Jan
Sorella, Sandro
2022-03-28
<p>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 materials science. Importantly, due to their inherent parallelizability and high computational cost, QMC approaches, and thus TREX is uniquely positioned to fully exploit the massive parallelism of the upcoming exascale supercomputer architectures.</p>
<p>The software developed in this project for improving code inter-operability and interfacing will be referenced in the following as TREXIO. The library was released in the previous D2.2 deliverable and is being continuously updated to facilitate its use and maximize its portability. This document will be the basis for the next D2.5 and the final D2.6 deliverable.</p>
<p>Let us remind the main idea of TREXIO that can be useful within and outside TREX CoEs. In a brute force approach, each developer, in order to interface its own code (e.g. TurboRVB) with any other code (see Fig.1, outer and inner shells), is forced to write a different interface for each of them, and this is a clearly inefficient waste of human resources. Instead with the TREXIO library, by means of highly developed and standardized input and output paradigms, only one interface is necessary: the one with the TREXIO library. This clearly represents an enormous simplification of the effort. Moreover, once all planned interfaces (green balls in Fig.1) will be available the visibility and the scientific appeal of the TREX codes, will be clearly enhanced.</p>
<p>In this report, we will mainly focus on the pre-release of an integrated platform with inter-operable Open Source flagship codes, including the I/O. This library is important for the gradual integration of the QMCkl library (its status has been recently reported in the D3.2 deliverable) in the TREX flagship codes. All the technical aspects related to this important development will be dealt with in the next D3 reports.</p>
https://doi.org/10.5281/zenodo.7735082
oai:zenodo.org:7735082
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735081
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC
HPC
TREX codes
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
info:eu-repo/semantics/report
oai:zenodo.org:7735193
2024-02-16T14:52:48Z
user-trex
user-eu
Filippi, Claudia
Beerens, Jan
2021-03-30
<p>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. Management activities will be monitored within Work Package 8. Some sections are reused from the original proposal. The Handbook is a living document in that it will be updated as required throughout the project should possible improvements be identified, or an unforeseen risk occurs.</p>
<p>This report is divided into multiple chapters. In Chapter 2, an overview of the project and the key reporting periods to the European Commission are provided, as well as a summary of the milestones and deliverables. Chapter 3 describes the CoE Governance structure, the details of the associated infrastructure, and the different roles and associated responsibilities of the partners. The operational Guidelines are summarised in Chapter 4: these cover the way of reporting, the risk management procedure, the decision-making, and the conflict of resolution procedure, as well as the dissemination procedure. The report is concluded in Chapter 5.<br>
</p>
https://doi.org/10.5281/zenodo.7735193
oai:zenodo.org:7735193
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735192
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC
Project Handbook
D8.1 - Project handbook
info:eu-repo/semantics/report
oai:zenodo.org:5725049
2021-11-24T15:42:09Z
user-trex
user-eu
Scemama, Anthony
2021-11-22
<p>This tutorial presents the IRPF90 code generator. In this tutorial, we learn how to use IRPF90 by writing a molecular dynamics code with Verlet's algorithm.</p>
updated typos
https://doi.org/10.5281/zenodo.5725049
oai:zenodo.org:5725049
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.5718936
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
programming fortran
IRPF90 tutorial
info:eu-repo/semantics/lecture
oai:zenodo.org:10725994
2024-03-25T16:18:37Z
user-trex
Scemama, Anthony
Filippi, Claudia
Shinde, Ravindra
Landinez Borda, Edgar
Nakano, Kousuke
Kohulák, Ot(t)o
Hapka, Michal
Pernal, Katarzyna
Alavi, Ali
Lopez Rios, Pablo
2023-09-29
<p>The TREX project is a collaborative initiative aimed at enhancing Quantum Monte Carlo (QMC) simulations by developing and optimizing flagship codes tailored for exascale computing. This report provides a comprehensive overview of the advancements and achievements under Work Package (WP)2, Code Modularization and Interfacing, and highlights its essential role in accomplishing the TREX project’s primary objectives. The TREX project focuses on three key goals:</p>
<ol>
<li>Enhancement of accuracy and efficiency in QMC simulations.</li>
<li>Facilitation of seamless integration between different QMC codes and libraries.</li>
<li>Ensuring interoperability and data exchange capabilities across these codes.</li>
</ol>
https://doi.org/10.5281/zenodo.10725994
oai:zenodo.org:10725994
Zenodo
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.10725993
info:eu-repo/semantics/restrictedAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
D2.6 – Report on Final Release of TREX Platform with Interoperable Flagship Codes
info:eu-repo/semantics/report
oai:zenodo.org:10725938
2024-03-25T16:17:49Z
user-trex
Scemama, Anthony
2023-09-29
<p>The QMCkl library represents a significant advancement in the field of quantum chemistry, particularly in Quantum Monte Carlo (QMC) simulations. Distributed under the 3-clause BSD license, the library aims for broad adoption across both academic and commercial platforms by offering a permissive opensource licensing model. The development methodology of QMCkl is rooted in literate programming principles, ensuring a seamless integration of documentation and code. The library’s API is designed in C, ensuring cross-language compatibility and universal adaptability.</p>
<p>QMCkl offers specialized computational kernels optimized for diverse scenarios, including adaptive algorithm selection and specialized routines for matrix operations. The library is efficient in handling both small and large electron regimes and includes functions for evaluating atomic and molecular orbitals, and the Jastrow factor in the form used in CHAMP. An upcoming release aims to introduce higher-level kernels for direct local energy computation, further enhancing its computational efficiency.</p>
<p>The build system of QMCkl is flexible and user-friendly, supporting multiple configurations and language bindings, including options optimized for high-performance computing. It has undergone rigorous testing across various hardware architectures, operating systems, and compilers, ensuring its portability and applicability in diverse computational environments.</p>
<p>Furthermore, the library has been strategically integrated into the flagship codes QMC=Chem, CHAMP, TurboRVB, and Quantum Package. This integration enhances the computational capabilities of each software. </p>
<p>In summary, the QMCkl library serves as a comprehensive ecosystem for quantum chemistry computations, offering a blend of efficiency, versatility, and adaptability that is poised to drive future advancements in the field.</p>
https://doi.org/10.5281/zenodo.10725938
oai:zenodo.org:10725938
Zenodo
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.10725937
info:eu-repo/semantics/restrictedAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
D1.4 – Report on final release of open-source human-readable implementation of the libraries
info:eu-repo/semantics/report
oai:zenodo.org:10579087
2024-02-22T08:45:49Z
openaire
user-trex
user-eu
Filippi, Claudia
Ravindra, Shinde
Scemama, Anthony
Chilkuri, Vijay Gopal
Nakano, Kosuke
2024-01-29
<p>Thee <a href="https://trex-coe.eu/events/qmc-hands-summer-workshop-0" target="_blank" rel="noopener">QMC Hands-on Summer Workshop</a> was held from 20 to 23 July 2022. </p>
<p>The <a href="https://www.youtube.com/playlist?list=PLtNjYPIYe2t0NpT8gGX988tsZrvnc3T6K" target="_blank" rel="noopener">video recording of the event is avaialable here</a>. </p>
<p>Hands-on tutorials are available on the following links:</p>
<ul>
<li><a href="https://trex-coe.github.io/school-slovakia-2022/01-Intro_qp.html" target="_blank" rel="noopener">Introduction to Quantum Package</a></li>
<li><a href="https://trex-coe.github.io/school-slovakia-2022/02-Champ.html" target="_blank" rel="noopener">Introduction to CHAMP</a></li>
<li><a href="https://trex-coe.github.io/school-slovakia-2022/03-JobScripts.html" target="_blank" rel="noopener">Job script examples</a></li>
<li><a href="https://trex-coe.github.io/school-slovakia-2022/04-QP_CHAMP.html" target="_blank" rel="noopener">Ground state QMC calculations</a></li>
<li><a href="https://trex-coe.github.io/school-slovakia-2022/05-ExcitedStates.html" target="_blank" rel="noopener">Excited state calculations</a></li>
</ul>
https://doi.org/10.5281/zenodo.10579087
oai:zenodo.org:10579087
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.10579086
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC Hands-on Summer Workshop, Mojmírovce, Slovakia, 20.23 July 2022
QMC Hands-on Summer Workshop 20-23 July 2022 Presentations
info:eu-repo/semantics/lecture
oai:zenodo.org:7735182
2023-03-15T02:26:59Z
user-trex
user-eu
Pittonet, Sara
Jalby, William
Abergas-Arteza, Julie
2021-03-31
<p>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, and foster the use of supercomputers with energy-efficient accelerators (e.g., GPU) by means of state-of-the-art quantum Monte Carlo (QMC) codes, developed in Europe and internationally recognised as key algorithmic assets. This will be achieved via a co-design approach to the development of the QMC community codes in order to prepare them for the next generations of HPC hardware.</p>
<p>In line with this goal, this document sets out an effective communication, dissemination and stakeholder engagement strategy to be implemented by the consortium during the 36 months of the project. Consistent and content-rich communication is strategic to showcase the results and impact of the TREX project. This plan has been built on a continuous set of actions of communication and dissemination campaigns for the main TREX assets, primarily the TREX community codes for advanced QMC simulations, complex scalable workflow, and training and educational activities, ensuring coverage of all stakeholders and adequate visibility worldwide. The custom-made TREX web platform is at the heart of the engagement, outreach and exploration strategy of the project, it is the technological engine behind the technical support to end-users of TREX software, and hands-on workshops to forge a new generation of code developers.</p>
<p>Various communication and promotional campaigns are presented in this document, with detailed timelines presenting the activities that will be put in place. For each of these campaigns, specific communication, dissemination, and stakeholder engagement activities and synergies within the EU HPC ecosystem are detailed to ensure the successful achievement of the project objectives<br>
</p>
https://doi.org/10.5281/zenodo.7735182
oai:zenodo.org:7735182
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7735181
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
QMC
communication strategy & plan
D7.3 – Communication, dissemination, and stakeholders engagement strategy and plan V1.0
info:eu-repo/semantics/report
oai:zenodo.org:6624127
2022-06-08T13:50:45Z
openaire
user-trex
user-eu
Anthony Scemama
2022-06-08
<p>Within the "Targeting REal chemical accuracy at the eXascale" (TREX) European center of excellence, we are building a file format and library to help inter-operability between quantum chemistry codes, and also to help the reproducibility of calculations. This is a tedious task because the codes have different conventions such as the normalization of the<br>
basis, the ordering of atomic orbitals, the phase factors in the CI coefficients, etc...<br>
We propose a file format in which these conventions are well defined, such that the users don't need to know which code produced the file to be able to use the data inside it. The access to the data in the file is made via TREXIO, a C-compatible library which has a Fortran and a Python binding. In addition to the storage of all the wave function parameters (atomic basis set, molecular orbitals, CI coefficients, ...), the TREXIO library also allows the storage of one- and two-electron integrals as well as one- and two-body reduced density matrices.</p>
https://doi.org/10.5281/zenodo.6624127
oai:zenodo.org:6624127
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.6624126
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
10th OpenMolcas Developers' Workshop, Uppsala University, 8-10 June 2022
File format
library
quantum chemistry
The TREXIO file format and library
info:eu-repo/semantics/lecture
oai:zenodo.org:10622933
2024-02-16T16:25:41Z
openaire
user-trex
user-eu
Scemama, Anthony
2024-02-06
https://doi.org/10.5281/zenodo.10622933
oai:zenodo.org:10622933
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.10622932
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
TREX Symposium 2024, TREX Symposium: Bridging Quantum Monte Carlo and High-Performance Simulations, Esch-sur-Alzette, Luxembourg, 5-9 February 2024
library
quantum monte carlo
high-performance computing
QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes
info:eu-repo/semantics/lecture
oai:zenodo.org:7804737
2023-04-07T02:26:36Z
openaire
user-trex
user-eu
Scemama, Anthony
2023-04-06
<p>Within the "Targeting REal chemical accuracy at the eXascale" (TREX) European<br>
center of excellence, we are building a file format and library to help<br>
inter-operability between quantum chemistry codes, and also to help the<br>
reproducibility of calculations. This is a tedious task because the<br>
codes have different conventions such as the normalization of the<br>
basis, the ordering of atomic orbitals, the phase factors in the CI<br>
coefficients, etc...<br>
We propose a file format in which these conventions are well defined,<br>
such that the users don't need to know which code produced the file to<br>
be able to use the data inside it. The access to the data in the file is<br>
made via TREXIO, a C-compatible library which has a Fortran and a<br>
Python binding. In addition to the storage of all the wave function<br>
parameters (atomic basis set, molecular orbitals, CI coefficients,<br>
...), the TREXIO library also allows the storage of one- and<br>
two-electron integrals as well as one- and two-body reduced density<br>
matrices.</p>
<p> </p>
https://doi.org/10.5281/zenodo.7804737
oai:zenodo.org:7804737
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7804736
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
EMERGING EXCITED-STATE METHODS IN ELECTRONIC STRUCTURE, Toulouse, 3-6 April 2023
quantum chemistry
file format
library
The TREXIO file format and library
info:eu-repo/semantics/lecture
oai:zenodo.org:7107285
2024-02-16T10:21:04Z
openaire
user-trex
user-eu
Kosuke Nakano
2022-09-15
<p>The poster was presented at the Psi-k 2022 conference, August 22-25.</p>
<p>Kosuke Nakano, Scuola Internazionale Superiore di Studi Avanzati (SISSA), Japan Advanced Institute of Science and Technology (JAIST)</p>
<p>Ab initio quantum Monte Carlo study involves many complicated operations such as generating trial wave functions, optimizing variational parameters, and time-step (lattice-size) extrapolations. Automation of such tasks can decrease the required time for our work and reduce human errors as much as possible. We have recently developed a python suite named "TurboGenius" that allows us to implement workflows with ab initio quantum Monte Carlo code, "TurboRVB" [K. Nakano et al., J. Chem. Phys. 152, 204121 (2020)]. TurboGenius is implemented by Python 3 in an object-oriented fashion. Users can utilize the provided modules as workflow templates or use the modules in their python scripts. TurboGenius also provides useful command-line interfaces by which users can quickly generate input files, run jobs, and analyze output results. In the presentation, I also show several scientifically new results, including high-throughput computations of binding energy calculations.</p>
https://doi.org/10.5281/zenodo.7107285
oai:zenodo.org:7107285
eng
Zenodo
https://zenodo.org/communities/eu
https://zenodo.org/communities/trex
https://doi.org/10.5281/zenodo.7107284
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Psi-k 2022, Psi-k Conference 2022, Lausanne, Switzerland, 22-25 August 2022
TREX
TurboRVB
Quantum Monte Carlo
TurboGenius: A python suite for implementing workflows with ab initio quantum Monte Carlo code "TurboRVB"
info:eu-repo/semantics/conferencePoster