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DTSTART;TZID=Europe/Stockholm:20221108T090000
DTEND;TZID=Europe/Stockholm:20221110T120000
DTSTAMP:20260427T175539
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SUMMARY:Julia for High-Performance Scientific Computing
DESCRIPTION:Overview\nDid you know that the Julia programming language has many applications and is fastly adopted in industry and academia? \nJulia is a modern high-level programming language that is fast (on par with traditional HPC languages like Fortran and C) and relatively easy to write like Python or Matlab. It thus solves the “two-language problem”\, i.e. when prototype code in a high-level language needs to be combined with or rewritten in a lower-level language to improve performance.\nAlthough Julia is a general-purpose language\, many of its features are particularly useful for numerical scientific computation\, and a wide range of both domain-specific and general libraries are available for statistics\, machine learning and numerical modelling.\nThe language supports parallelization for both shared-memory and distributed HPC architectures\, and native Julia libraries are available for running on GPUs from different vendors. \nThis online workshop will start by briefly covering the basics of Julia’s syntax and features\, and then introduce methods and libraries which are useful for writing high-performance code for modern HPC systems. After attending the workshop you will: \n\nBe comfortable with Julia’s syntax\, in-built package manager\, and development tools.\nUnderstand core language features like its type system\, multiple dispatch\, and composability.\nBe able to write your own Julia packages from scratch.\nHave an overview of Julia’s parallelization and GPU-porting strategies and the know-how to get started using them.\nBe familiar with crucial Julia libraries for scientific modelling\, visualization\, and machine learning.\n\nPrerequisites\nThe workshop is intended for researchers who are familiar with one or more other languages like Python\, R\, Matlab\, C/C++ or Fortran but would like to learn an exciting modern high-performance language.\nBasic experience with working in a terminal is also beneficial. Participants are expected to install Julia\, VSCode and Zoom before the workshop starts. \nPreliminary Agenda\nTuesday 8 November 2022 \n[ninja_tables id=”17153″] \nWednesday 9 November 2022 \n[ninja_tables id=”17154″] \nThursday 10 November 2022 \n[ninja_tables id=”17155″] \nRegistration\nRegistrations are now full. \nFor questions regarding this event please contact us at training@enccs.se. \n———— \n\n\nThis training is intended for users established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here https://ec.europa.eu/info/research-and-innovation/statistics/framework-programme-facts-and-figures/horizon-2020-country-profiles_en
URL:https://enccs.se/events/2022-11-julia/
LOCATION:Online
CATEGORIES:ENCCS Event
ATTACH;FMTTYPE=image/jpeg:https://media.enccs.se/2021/11/julia-enccs-2-1.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Stockholm:20221114T090000
DTEND;TZID=Europe/Stockholm:20221117T130000
DTSTAMP:20260427T175539
CREATED:20221005T155426Z
LAST-MODIFIED:20230116T102617Z
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SUMMARY:Efficient materials modelling on HPC with QUANTUM ESPRESSO\, Yambo and BigDFT
DESCRIPTION:Overview\nIn recent years\, computing technologies underlying materials modelling and electronic structure calculation have evolved rapidly. High-performance computing (HPC) is transitioning from petascale to exascale\, while individual compute nodes are increasingly based on heterogeneous architectures that every year become more diversified due to different vendor choices. In this environment\, electronic structure codes also have to evolve fast in order to adapt to new hardware facilities. Nowadays\, state-of-the-art electronic structure codes based on modern density functional theory (DFT) methods allow treating realistic molecular systems with a very high accuracy. However\, due to the increased complexity of the codes\, some extra skills are required from users in order to fully exploit their potential.  This workshop will give 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 BigDFT). Theory sections will be interleaved with practical demonstrations and hands-on exercises where participants will put their new knowledge to the test on the Vega EuroHPC JU supercomputer. \nQUANTUM ESPRESSO is one of the most popular suites of computer codes for electronic-structure calculations and materials modelling at the nanoscale\, based on density-functional theory\, plane waves\, and pseudopotentials. It is able to predict and give fundamental insights about many properties of materials\, molecular systems\, micro and nanodevices\, biological systems\, in many fields\, providing a huge amount of data for data-driven science applications. \nYAMBO is an open-source code implementing first-principles methods based on Green’s function (GF) theory to describe excited-state properties of realistic materials. These methods include the GW approximation\, the Bethe Salpeter equation\, nonequilibrium GF (NEGF) and TDDFT\, allowing for the prediction of accurate quasiparticle energies (e.g. ARPES band structures)\, linear and non-linear optical properties\, capturing the physics of excitons\, plasmons\, and magnons. It is also possible to calculate temperature-dependent electronic and optical properties via electron-phonon coupling and nonequilibrium and non-linear optical properties via NEGF real-time simulations (pump-probe experiments\, etc). \nBigDFT is an open source density functional theory code which uses a Daubechies wavelet basis set which facilitates optimal features of flexibility\, performance and precision. In addition to the traditional cubic-scaling DFT approach\, BigDFT also contains an approach which scales linearly with the number of atoms\, enabling DFT calculations of large systems containing many thousands of atoms which were impractical to simulate even very recently. BigDFT consists of a package suite with a wide variety of features\, from ground-state quantities to excited state quantities based on time-dependent DFT and constrained DFT\, to potential energy surface exploration techniques. It uses dual space Gaussian type norm-conserving pseudopotentials including those with non-linear core corrections\, which have proven to deliver all-electron precision. Its flexible Poisson solver can handle a number of different boundary conditions including free\, wire\, surface\, and fully periodic\, while it is also possible to simulate implicit solvents as well as external electric fields. Finally\, BigDFT has been designed to exploit HPC from the outset\, with a hybrid MPI/OpenMP approach\, as well as efficient exploitation of GPUs for hybrid functional calculations. \nMAX (MAterials design at the eXascale) is a European Centre of Excellence which enables materials modelling\, simulations\, discovery and design at the frontiers of the current and future High-Performance Computing (HPC)\, High Throughput Computing (HTC) and data analytics technologies.  MaX’s challenge lies in bringing the most successful and widely used open-source\, community codes in quantum simulations of materials towards exascale and extreme scaling performance and make them available for a large and growing base of researchers in the materials’ domain. \nWhat you will learn\nIn this workshop\, participants will learn how to launch the most common types of calculations  (e.g. scf\, phonons\, quasi-particle energies\, time-dependent properties) using QE\, Yambo and BigDFT\, how to prepare input files and how to read output files in order to extract the desired properties. \nBest practices for efficient exploitation of HPC resources will be discussed\, with particular emphasis on how to use the different schemes of data distribution (e.g. plane waves\, pools\, images) in combination with the different parallelization and acceleration schemes (MPI\, OpenMP\, GPU-offload) available in QE.  \nPrerequisites\nThis workshop is aimed towards researchers and engineers who already have some previous experience with materials modelling and electronic structure calculations: \n\nSome familiarity with density functional theory (DFT)\, self-consistent field (SCF) calculations and plane wave basis sets is desirable as the workshop will not cover the fundamental theory of these topics.\nFamiliarity with working in a Linux environment and some experience with working on an HPC system is needed to participate in the hands-on exercises.\n\nTentative agenda\nNov 14 – QUANTUM ESPRESSO (pwscf) \n[ninja_tables id=”17595″] \nNov 15 – QUANTUM ESPRESSO (linear response) and AiiDA \n[ninja_tables id=”17596″] \nNov 16 – Yambo \n[ninja_tables id=”17597″] \nNov 17 – BigDFT \n[ninja_tables id=”17598″] \nRegistration\nRegistration is now closed. \nFor questions regarding this event please contact us at training@enccs.se. \n———— \n\n\nThis training is intended for users established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here https://ec.europa.eu/info/research-and-innovation/statistics/framework-programme-facts-and-figures/horizon-2020-country-profiles_en
URL:https://enccs.se/events/2022-11-efficient-materials-modelling/
LOCATION:Online
CATEGORIES:ENCCS Event
ATTACH;FMTTYPE=image/jpeg:https://media.enccs.se/2022/10/MAX-CoE-workshop-1.jpg
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DTSTART;TZID=Europe/Stockholm:20221122T090000
DTEND;TZID=Europe/Stockholm:20221125T120000
DTSTAMP:20260427T175539
CREATED:20221012T180713Z
LAST-MODIFIED:20230116T102617Z
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SUMMARY:Python for Scientific Computing
DESCRIPTION:Overview\nPython is a modern\, object-oriented programming language\, which has become popular in several areas of software development. This course discusses how Python can be utilised in scientific computing. The workshop starts by introducing the main Python package for numerical computing\, NumPy\, and discusses the SciPy toolbox for various scientific computing tasks as well as visualization with the Matplotlib package. In addition\, it talks about how Python is used: related scientific libraries\, reproducibility\, and the broader ecosystem of science in Python. \nThis multilateral collaborative workshop is hosted by Aalto Scientific Computing (Aalto University\, Finland) in partnership with CodeRefinery\, ENCCS and other organisations. The lesson material can be found at https://aaltoscicomp.github.io/python-for-scicomp/  \nThe workshop will be streamed via Twitch so that anyone may follow along without registration. However\, ENCCS is hosting a Zoom room with expert helpers who will organise breakout rooms and provide hands-on assistance during exercise sessions. \nPrerequisites\n\nKnowing basic Python syntax. We assume that you can do some Python programming\, but not much more that that. We don’t cover standard Python programming.\nWatch or read the command line crash course if you aren’t familiar.\nYou should be able to use a text editor to edit files some.\nThe software installation (basically\, anaconda).\n\nThese are not prerequisites:  \n\nAny external libraries\, e.g. numpy\nKnowing how to make scripts or use Jupyter\n\nTentative agenda \nTue 22 Nov\, 09:00-12:00  \n\nIntro \n09:15 Jupyter \n10:00 numpy \n11:10 pandas… \n\nWed 23 Nov\, 09:00-12:00  \n\n… pandas continued \n09:30 matplotlib \n11:10 data formats \n\nThu 24 Nov\, 09:00-12:00  \n\nscripts \n10:10 scipy \n10:30 library ecosystem \n11:10 parallel… \n\nFri 25 Nov\, 09:00-12:00  \n\n… parallel continued(?) \n09:00 dependency management \n10:10 binder \n10:50 packaging \n11:30 panel discussion or buffer time? \n11:50 Outro \n12:00 After-party/discussion in zoom \n\nFollow-up  \nThe ENCCS workshop on High Performance Data Analytics in Python\, which goes more in-depth on tools for high-performance and large-scale Python\, is a logical follow-up to this workshop. The next HPDA-Python workshop will be held in February 2023 – sign up to the ENCCS newsletter or follow us on social media to receive information on when registration opens.  \nRegistration \nThe workshop will be streamed on Twitch (https://twitch.tv/coderefinery) and to follow the workshop on your own you will not need to register. However\, if you would like to participate with others and work on exercises in teams with help from ENCCS expert helpers\, please register at https://events.prace-ri.eu/event/1456/registrations/1074/.\nIf you only want to follow the Twitch stream\, you can sign up to get emails with practical information about the workshop at: https://scicomp.aalto.fi/training/scip/python-for-scicomp-2022/ \nContact\nFor any questions contact us at training@enccs.se \nFollow our Events Schedule\nFollow us on Twitter and subscribe to our Newsletter to stay tuned to our events and other news.\n\n———— \n\n\nThis training is intended for users established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here https://ec.europa.eu/info/research-and-innovation/statistics/framework-programme-facts-and-figures/horizon-2020-country-profiles_en
URL:https://enccs.se/events/2022-11-python-for-scientific-computing/
LOCATION:Online
CATEGORIES:Collaboration Event
ATTACH;FMTTYPE=image/jpeg:https://media.enccs.se/2022/10/python-for-scientific-computing-43.jpg
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BEGIN:VEVENT
DTSTART;TZID=Europe/Stockholm:20221129T130000
DTEND;TZID=Europe/Stockholm:20221202T170000
DTSTAMP:20260427T175539
CREATED:20220915T080751Z
LAST-MODIFIED:20230116T102543Z
UID:17149-1669726800-1670000400@enccs.se
SUMMARY:Developing Applications with the AMD ROCm Ecosystem
DESCRIPTION:Presented by AMD in collaboration with ENCCS. \nThis four half-day online workshop will cover how to develop and port applications to run on AMD GPU and CPU hardware on top AMD-powered supercomputers. Participants will learn about the ROCm software development languages\, libraries\, and tools. They will also get a developer’s view of the hardware that powers the system. This workshop will focus mostly on how to program applications to run on the GPU. \nIn this workshop participants will work on hardware provided by AMD cloud. \nPrerequisites\nParticipants will be expected to have prior experience developing HPC applications\, and some understanding of recent HPC computer hardware and the Linux operating system. \nAgenda\nNov 29\, 2022\, 13:00-17:00 — Programming Environments \n\nThe ROCm Software Development Ecosystem\nHIP (George Markomanolis\, AMD)\nHipify — CUDA to HIP\nGetting Started with OpenMP® Offload Applications on AMD Accelerators (Jose Noudohouenou\, AMD)\nDeveloping Fortran Applications\, HIPFort & Flang (Joe Schoonover\, Fluid Numerics)\n\nNov 30\, 2022\, 13:00-17:00 — Understanding the Hardware \n\nThe AMD MI250X GPUs\nThe AMD EPYC Trento CPUs\nAMD Communication Fabrics\nMemory Systems\nAffinity — Placement\, Ordering and Binding\nRoofline Model (Noah Wolfe\, AMD)\n\nDec 1\, 2022\, 13:00-17:00 — Tools \n\nDebuggers — rocgdb\nProfilers — from rocprof to Omnitrace and beyond (Jonathan Madsen and Nick Curtis\, AMD)\nAdditional Tools and Resources\n\nDec 2\, 2022\, 13:00-17:00 — Special Topics \n\nUsing OpenMP® (Michael Klemm\, AMD)\nTips and Tricks\n\nRegistration\nThis event is now full. Please check our event list for more events. \nContact\nFor any questions contact us at training@enccs.se \nFollow our Events Schedule\nFollow us on Twitter and subscribe to our Newsletter to stay tuned to our events and other news.\n\n———— \n\n\nThis training is intended for users established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here https://ec.europa.eu/info/research-and-innovation/statistics/framework-programme-facts-and-figures/horizon-2020-country-profiles_en
URL:https://enccs.se/events/2022-11-amd-gpu-workshop/
LOCATION:Online
CATEGORIES:ENCCS Event
ATTACH;FMTTYPE=image/jpeg:https://media.enccs.se/2022/09/AMD-workshop-1.jpg
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