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Use collections to bring together multiple datasets and their associated files in an almost unlimited number of ways.
PWTK-2024: An Online Tutorial
The aim of the online PWTK-2024 tutorial is to teach participants how to use the PWTK scripting environment to effectively automate their Quantum ESPRESSO calculations by employing built-in workflows or creating their own. The tutorial will cover topics ranging from basic to more advanced scripting.
The tutorial consists of one hands-on session per day. Participants will use their laptops/desktops and will be given access to an HPC supercomputer to learn how to use PWTK on HPC machines.
Participants should have at least a basic knowledge of how to use Quantum ESPRESSO. Interested participants lacking Quantum ESPRESSO know-how can attempt to follow the first part of the online QE-2021 school before the PWTK-2024 tutorial.
- 6 0 24 0
MaX school: Materials and molecular modelling with QUANTUM ESPRESSO
The course encompasses a comprehensive curriculum designed to cover the primary features of the QUANTUM ESPRESSO code. The emphasis is on practical skill development. The course strikes a balance between theory and application, offering a hands-on learning experience. It caters to a beginner to intermediate level, aiming to equip participants with the fundamental knowledge and skills necessary for the effective utilization of QUANTUM ESPRESSO in their research and academic pursuits.
- 4 0 27 0
ML4MS Machine Learning Modalities for Material Science
A rooted knowledge and understanding of the material and its properties stems from a holistic perspective. Indeed, when discussing the properties of a newly engineered material, it is common to present:
a text-based description of the sequence of actions through which such material was obtained, listing key variables as scalars.
a characterization of its structure by means of advanced microscopy (e.g., 2D images, 3D tomographies, 4D spatio-temporal analysis) and spectroscopy (e.g., adsorption spectra, NMR spectra), also with the aid of atomistic and electronic structure simulations.
a list of key performance indicators, in the form of scalar variables (e.g. the mechanical properties of an alloy or the Seebeck coefficient of a thermoelectric) or a time-series (e.g., activity of a catalyst over time, the capacity of a battery over time).
a mechanistic discussion of the relationships that link structure-to-property, often through quantities extracted from electronic structure and atomistic scale simulations.
- 0 5 51 0
Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo
This workshop will gave a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO, Yambo and SIESTA).
- 5 0 38 0
- 0 3 59 0
- 0 2 56 0
- 0 5 70 0
Supporting the Development of Multiscale Methods via the European Environment for Scientific Software Installations (EESSI)
The goal of the MultiXscale EuroHPC Centre-of-Excellence is to enable the simulation of hydrodynamics at different length scales, from atomistic to continuum models, on large scale HPC resources like those provided by EuroHPC systems. It will do this via 3 scientific showcases:
Supercapacitor systems for battery applications
Biomedical applications of ultrasound
Simulation of turbulent flows for rotor aeroelastic analyses
The webinar will explore how the European Environment for Scientific Software Installations (EESSI) can accelerate scientific software installations and support multiscale research. This session will provide an introduction to EESSI, followed by in-depth discussions on how the powerful multiscale simulation codes—LAMMPS, waLBerla, and ESPResSo—are being developed via the EESSI framework.
Moderators: Matej Praprotnik (NIC), Sara Bonella (CECAM)[order][{"id":"67165af4e4b08465348653e1","name":"Welcome message and introduction to EESSI","description":"(Kenneth Hoste, Ghent University)","created":"Mon Oct 21 13:45:24 UTC 2024","thumbnail":"67165d9fe4b084653486543d","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165c67e4b084653486540c","name":"Improving the Scalability of Energy Materials Simulations in ESPResSo","description":"(Jean-Noël Grad, University of Stuttgart)","created":"Mon Oct 21 13:51:35 UTC 2024","thumbnail":"67165e88e4b08465348654d2","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165df9e4b08465348654a6","name":"EESSI CI/CD services for ESPResSo and pyMBE","description":"(Alan O`Cais, University of Barcelona)","created":"Mon Oct 21 13:58:17 UTC 2024","thumbnail":"67165f85e4b0846534865519","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165e4be4b08465348654be","name":"Questions and answers","description":"","created":"Mon Oct 21 13:59:39 UTC 2024","thumbnail":"67166042e4b0846534865558","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166082e4b0846534865587","name":"Digital twin for ultrasound through OBMD plugin for LAMMPS","description":"(Tilen PotiskNational Institute of Chemistry) ","created":"Mon Oct 21 14:09:06 UTC 2024","thumbnail":"671661afe4b08465348655bf","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"6716609de4b0846534865590","name":"Performance Portability and Scalability of Codes: Kokkos and ALL","description":"(Rodrigo Bartolomeu, Jülich Supercomputing Centre)","created":"Mon Oct 21 14:09:33 UTC 2024","thumbnail":"67166408e4b0846534865638","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166270e4b0846534865600","name":"Usage of waLBerla for simulation of turbulent flows","description":"(Matteo Zanfrognini, LEONARDO)","created":"Mon Oct 21 14:17:20 UTC 2024","thumbnail":"67166657e4b08465348656d7","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166502e4b0846534865697","name":"Supporting waLBerla applications in EESSI","description":"(Alan O`Cais, University of Barcelona)","created":"Mon Oct 21 14:28:18 UTC 2024","thumbnail":"6716671ae4b0846534865743","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"6716664de4b08465348656cb","name":"Mesoscopic simulations of full supercapacitors using pystencils in EESSI","description":"(Céline Merlet, University of Toulouse)","created":"Mon Oct 21 14:33:49 UTC 2024","thumbnail":null,"authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166647e4b08465348656c3","name":"Final questions and answers","description":"","created":"Mon Oct 21 14:33:43 UTC 2024","thumbnail":null,"authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"}][endorder]
- 10 0 79 0
- 0 4 146 0
- 0 1 126 0
- 0 2 132 0
Hackathons
DOME 4.0 is on a mission to revolutionize knowledge creation and data sharing across materials to manufacturing value chains. This groundbreaking project introduces formal, ontology-based documentation for open and confidential data spaces. With a multi-sided digital ecosystem, DOME 4.0 accommodates heterogeneous data, tools, and services, making it applicable to various sectors.
- 0 3 122 0
PWTK-2024: An Online Tutorial
- The aim of the online PWTK-2024 tutorial is to teach participants how to use the PWTK scripting environment to effectively automate their Quantum ESPRESSO calculations by employing built-in workflows or creating their own. The tutorial will cover topics ranging from basic to more advanced scripting.
The tutorial consists of one hands-on session per day. Participants will use their laptops/desktops and will be given access to an HPC supercomputer to learn how to use PWTK on HPC machines.
Participants should have at least a basic knowledge of how to use Quantum ESPRESSO. Interested participants lacking Quantum ESPRESSO know-how can attempt to follow the first part of the online QE-2021 school before the PWTK-2024 tutorial. - Jan 17, 2025
- 6 0
MaX school: Materials and molecular modelling with QUANTUM ESPRESSO
- The course encompasses a comprehensive curriculum designed to cover the primary features of the QUANTUM ESPRESSO code. The emphasis is on practical skill development. The course strikes a balance between theory and application, offering a hands-on learning experience. It caters to a beginner to intermediate level, aiming to equip participants with the fundamental knowledge and skills necessary for the effective utilization of QUANTUM ESPRESSO in their research and academic pursuits.
- Jan 17, 2025
- 4 0
ML4MS Machine Learning Modalities for Material Science
- A rooted knowledge and understanding of the material and its properties stems from a holistic perspective. Indeed, when discussing the properties of a newly engineered material, it is common to present:
a text-based description of the sequence of actions through which such material was obtained, listing key variables as scalars.
a characterization of its structure by means of advanced microscopy (e.g., 2D images, 3D tomographies, 4D spatio-temporal analysis) and spectroscopy (e.g., adsorption spectra, NMR spectra), also with the aid of atomistic and electronic structure simulations.
a list of key performance indicators, in the form of scalar variables (e.g. the mechanical properties of an alloy or the Seebeck coefficient of a thermoelectric) or a time-series (e.g., activity of a catalyst over time, the capacity of a battery over time).
a mechanistic discussion of the relationships that link structure-to-property, often through quantities extracted from electronic structure and atomistic scale simulations. - Jan 17, 2025
- 0 5
Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo
- This workshop will gave a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO, Yambo and SIESTA).
- Jan 07, 2025
- 5 0
Events
- Dec 02, 2024
- 0 3
Research conferences
- Dec 02, 2024
- 0 2
Webinars
- Dec 02, 2024
- 0 5
Supporting the Development of Multiscale Methods via the European Environment for Scientific Software Installations (EESSI)
- The goal of the MultiXscale EuroHPC Centre-of-Excellence is to enable the simulation of hydrodynamics at different length scales, from atomistic to continuum models, on large scale HPC resources like those provided by EuroHPC systems. It will do this via 3 scientific showcases:
Supercapacitor systems for battery applications
Biomedical applications of ultrasound
Simulation of turbulent flows for rotor aeroelastic analyses
The webinar will explore how the European Environment for Scientific Software Installations (EESSI) can accelerate scientific software installations and support multiscale research. This session will provide an introduction to EESSI, followed by in-depth discussions on how the powerful multiscale simulation codes—LAMMPS, waLBerla, and ESPResSo—are being developed via the EESSI framework.
Moderators: Matej Praprotnik (NIC), Sara Bonella (CECAM)[order][{"id":"67165af4e4b08465348653e1","name":"Welcome message and introduction to EESSI","description":"(Kenneth Hoste, Ghent University)","created":"Mon Oct 21 13:45:24 UTC 2024","thumbnail":"67165d9fe4b084653486543d","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165c67e4b084653486540c","name":"Improving the Scalability of Energy Materials Simulations in ESPResSo","description":"(Jean-Noël Grad, University of Stuttgart)","created":"Mon Oct 21 13:51:35 UTC 2024","thumbnail":"67165e88e4b08465348654d2","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165df9e4b08465348654a6","name":"EESSI CI/CD services for ESPResSo and pyMBE","description":"(Alan O`Cais, University of Barcelona)","created":"Mon Oct 21 13:58:17 UTC 2024","thumbnail":"67165f85e4b0846534865519","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165e4be4b08465348654be","name":"Questions and answers","description":"","created":"Mon Oct 21 13:59:39 UTC 2024","thumbnail":"67166042e4b0846534865558","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166082e4b0846534865587","name":"Digital twin for ultrasound through OBMD plugin for LAMMPS","description":"(Tilen PotiskNational Institute of Chemistry) ","created":"Mon Oct 21 14:09:06 UTC 2024","thumbnail":"671661afe4b08465348655bf","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"6716609de4b0846534865590","name":"Performance Portability and Scalability of Codes: Kokkos and ALL","description":"(Rodrigo Bartolomeu, Jülich Supercomputing Centre)","created":"Mon Oct 21 14:09:33 UTC 2024","thumbnail":"67166408e4b0846534865638","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166270e4b0846534865600","name":"Usage of waLBerla for simulation of turbulent flows","description":"(Matteo Zanfrognini, LEONARDO)","created":"Mon Oct 21 14:17:20 UTC 2024","thumbnail":"67166657e4b08465348656d7","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166502e4b0846534865697","name":"Supporting waLBerla applications in EESSI","description":"(Alan O`Cais, University of Barcelona)","created":"Mon Oct 21 14:28:18 UTC 2024","thumbnail":"6716671ae4b0846534865743","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"6716664de4b08465348656cb","name":"Mesoscopic simulations of full supercapacitors using pystencils in EESSI","description":"(Céline Merlet, University of Toulouse)","created":"Mon Oct 21 14:33:49 UTC 2024","thumbnail":null,"authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166647e4b08465348656c3","name":"Final questions and answers","description":"","created":"Mon Oct 21 14:33:43 UTC 2024","thumbnail":null,"authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"}][endorder] - Oct 21, 2024
- 10 0
Basic Curriculum
- Aug 02, 2024
- 0 4
Advanced Curriculum
- Aug 02, 2024
- 0 1
Community event
- Aug 02, 2024
- 0 2
Hackathons
- DOME 4.0 is on a mission to revolutionize knowledge creation and data sharing across materials to manufacturing value chains. This groundbreaking project introduces formal, ontology-based documentation for open and confidential data spaces. With a multi-sided digital ecosystem, DOME 4.0 accommodates heterogeneous data, tools, and services, making it applicable to various sectors.
- Jun 18, 2024
- 0 3