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EMMC Workshop on “Reproducible workflows using AiiDA 1.0”

 

Date     May 21-24, 2019

Venue   EPFL, Lausanne, Switzerland

This 3.5-day tutorial is designed to get Master students, PhD students and Postdocs from the field of computational materials science started with writing reproducible workflows. Participants will be introduced to the state of the art in workflow management and high-throughput computations by experts in the field, and gain in-depth hands-on experience using a tool that they can directly apply to their own research.

There are still a few spots left in the tutorial on writing reproducible workflows using AiiDA. We’ve extended the registration deadline, and remaining spots will be given out on a “first come, first served” basis – so be quick!

For more information and registration, head over to the tutorial web site.

Our tool of choice is the AiiDA framework for workflow management and provenance tracking, which is backed by a significant community of users and developers, and has interfaces to more than 20 materials science codes (see plugin registry), including to the ab initio codes Quantum ESPRESSO, VASP, cp2k, Castep, Siesta, Fleur, Crystal, NWChem, Wannier90, and Yambo. AiiDA’s permissive open source license (MIT) enables participants to use it both in academic and commercial settings. By virtue of its general design and flexible plugin system, AiiDA is easily extended to new codes and new use cases.

  • The first day will serve as an introduction to AiiDA for novices,  and is designed to be skipped by participants with previous AiiDA experience (as determined by an online questionnaire during registration).
    In order to avoid losing time on installation issues, participants will have the option to connect to virtual machines preconfigured with AiiDA (or to come with AiiDA already installed on their laptop).
  • The remaining 2.5 days will include the highlight talks by the invited speakers as well as in-depth tutorials on writing AiiDA workflows, given by the organizers and six core developers of AiiDA. An online questionnaire will determine the ab initio codes used by participants, and we aim to cover 3 popular codes with explicit examples.
    On the third day, participants will have the choice to explore advanced aspects of workflow management or to focus on designing a new AiiDA plugin.

Looking forward to seeing you at EPFL in May!
– The AiiDA Team

          

The EMMC-CSA project receives funding from the
European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EU Industry Days 2019 – Report on EMMC organised session “Data for Materials and Manufacturing”

 

EU Industry Days 2019 was held from 5-6 February 2019 in Brussels. The conference focused on key industrial challenges such as sustainability, digitalisation, investment and globalisation. The event aimed to demonstrate how EU industrial policy benefits European citizens and to provide input for future policy making. There were around 1,500 participants from across Europe and beyond, including stakeholders representing industry, trade unions, national and regional authorities, and civil society.

EMMC organised a Stakeholder Session “Data for Materials and Manufacturing”. The main question to answer was, how to increase European capacity to extract knowledge from materials and manufacturing data? A huge wealth of data remains untapped within silos, unused for impacting on innovation in materials and manufacturing. A strategic approach to digitalisation is required involving stakeholders from materials, manufacturing and digital technologies: an alliance pursuing the goal of a common semantic basis ensuring access to and interoperability of data.

A report can be found below:
thumbnail of Industry_Days_2019_Report_public
Report prepared by
    

Funding

The preparation of this report was funded by the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC Case Study Robert Bosch GmbH

 

EMMC and Robert Bosch GmbH present the CASE STUDY

Multi-length-scale modelling in ferroelectric Materials

Interview of Dr. Alexander Konstandin, BOSCH
Writers: Davide Di Stefano (Granta Design) and Gerhard Goldbeck (Goldbeck Consulting)

 

thumbnail of EMMC_BOSCH_case_study_finalThe case study is based on Bosch’s contribution to the German public funded project “Multi-length-scale modelling of ferroelectric materials”.

It was presented at the MRS Fall Meeting 2009 (Boston, USA) and the Multiscale Materials Modeling Conference MMM 2010 (Freiburg, Germany).

The report on the project is available (in German) at the following link https://www.tib.eu/de/suchen/id/TIBKAT%3A651803438/Computergest%C3%BCtzte-Multiskalenmodellierungzur-virtuellen/.

 

 

 

 

                 

Funding

This work has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

Lecture on “Ontology and metadata for materials modelling”

 

On March 28, 2019, at 11:00 a.m., the day after the “EMMC Expert Meeting on Training requirements for Translators”, EMMC-CSA partner HZG presents in the framework of the Materials Science Seminars of the Helmholtz-Zentrum Geesthacht and within the EMMC-Ontology activities a lecture on

“Ontology and metadata for materials modelling”
by Dr. Jesper Friis (SINTEF Industry, NO / EMMC-CSA partner)

Abstract

Video conference

Upon request, there will be the possibility for a video conference. Description

Contact

If you have any questions or need further information regarding the seminar and the lecture, please feel free to contact Dr. Natalia Konchakova (Helmholtz-Zentrum Geesthacht, Germany) –Natalia.Konchakova@hzg.de

International Workshop on “Modelling supported engineering of internal and external materials interfaces” organised by EMMC-CSA partner HZG

 

 First open workshop in frame of IDEA – Interface Design, Engineering, and Assessment platform launched at Helmholtz- Zentrum Geesthacht.

Date & Venue

April 16, 2019

Helmholtz-Zentrum Geesthacht
Centre for Materials and Coastal Reserach

Max-Planck-Straße 1, 21502 Geesthacht, Germany

External surfaces and internal interfaces are often defining the properties of a material. This concerns both the interaction with the immediate environment and the behavior during production, processing and use. The design of interfaces is considered as one of the most efficient way of functionalizing the materials and increasing the benefit of the respective products. The efficient engineering of the interfaces cannot be done without a deep mechanistic understanding of physical and chemical processes occurring there. Therefore, the application of advanced characterization techniques supported by the proper-scale simulation approaches is essential.

The workshop is dedicated to coupling of advanced experiments with modelling approaches. The topics are in the field of simulation-supported interface understanding and engineering for various potential applications. There are three internal joint projects running in frame of the IDEA platform at HZG. These projects synergistically combine experimental research with the relevant modelling approaches and will serve as seeds for discussion. The renowned academic and industrial experts in the area of surfaces and modelling of interfaces will give a number of invited talks.

The participation in the Workshop is free of any participation fees.

The information on the agenda will come soon.

EMMC will be represented by

Volker Eyert (Materials Design, FR), giving a plenary talk on “Progress in atomistic modelling of interfaces and surfaces”;

Daniel Höche (HZG/HSU, DE), giving a plenary talk “Multidisciplinarity in Electrochemical System Modelling”;

Natalia Konchakova (HZG, DE) will present the Materials Modelling Translation Topic in the industrial-research scientific discussion session.

Organisation

IDEA Workshop Organizer
Prof. Mikhail Zheludkevich
mikhail.zheludkevich@hzg.de

EMMC Case Study SKF

 

EMMC and SFK present the CASE STUDY

“Atomistic simulations of properties of lubricants”

Interview of Dr. Sebastián Echeverri Restrepo, SKF
Writers: Davide Di Stefano (Granta Design) and Gerhard Goldbeck (Goldbeck Consulting)

thumbnail of EMMC_SKF_case_study_final

 

The case study is based on the SKF’s work on atomistic simulations of properties of lubricants.

 

 

 

        

Funding

This work has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC Case Study JM

 

EMMC and Johnson Matthey present the CASE STUDY

“Predicting the Oxygen-Binding Properties of Platinum Nanoparticle
Ensembles by Combining High-Precision Electron Microscopy and
Density Functional Theory”

Interview of Dr Misbah Sarwar, Johnson Matthey
Writers: Alexandra Simperler and Gerhard Goldbeck (both Goldbeck Consulting)

thumbnail of EMMC_JM_CASESTUDY

 

 

The case is based on JM research into fuel-cell cathodes. It has been published in:
“Predicting the Oxygen-Binding Properties of Platinum Nanoparticle Ensembles by Combining High-Precision
Electron Microscopy and Density Functional Theory”, J. Aarons, L. Jones, A. Varambhia, K.E., MacArthur, D. Ozkaya, M. Sarwar,
C.-K. Skylaris, P.D. Nellist; Nano Lett. 17 (2017) 4003−4012, (DOI: 10.1021/acs.nanolett.6b04799)

 

 

              

Funding

This work has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC Workshop on Business Models for Materials Modelling Software

 

Are you interested in software commercialisation and business models relevant to the field of materials modelling? EMMC would be pleased to invite you to a workshop where you can learn from a range of experts.

Experienced Software Owners will share their successful practice with the audience and will cover open-source, non-profit and commercial business models.

The workshop is aimed in particular at PostDocs, academic research and industrial R&D group leaders or advanced PhD students who actively work on materials modelling software and codes and are looking into business models. The workshop will be a collaborative event. We expect active interactions between impulse speakers, trainers and motivated participants. Hence, we would like to invite everyone who has interest to express their experience and aim to participate and to apply for one of the 50 available places.

More details on schedule and application can be found on the event page!!

Organisation

Alexandra Simperler  alex@goldbeck-consulting.com

         

Event Funding

This event has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC Translation Lectures 2018

 

Within the EMMC-CSA project four Translation lectures have been provided in 2018.

Natalia Konchakova, Denka Hristova-Bogaerds, Daniel Höche, Pietro Asinari and Luca Bergamasco“Materials Modeling Translation: How Industrial Challenges can be addressed by Modeling and Engineering Simulations?”, Plenary lecture,
34th International  CAE Conference, October 08-09, 2018, Vicenza, Italy http://proceedings2018.caeconference.com/plenary.html

Natalia Konchakova, Daniel Höche, Mikhail Zheludkevich “Integration of Scientific Innovations into Business Decision and Product Manufacturing based on Materials Modelling Translation”, Invited lecture,
8th EASN-CEAS International Workshop on Manufacturing for Growth & Innovation, September, 04-07, 2018, Glasgow, UK https://easnconference.eu/i/

Natalia Konchakova, Daniel Höche, Mikhail Zheludkevich “Translation of Materials Modelling: Strategy for Engineering and Industry to Involve Modelling Innovations into Manufacturing and Business Decisions”, Invited lecture,
5th International Conference of Engineering against Fracture, 20.06-22.06.2018, Chios, Greece http://ltsm.mead.upatras.gr/lab/lang_en/conference/view/7

Natalia Konchakova, Denka Hristova-Bogaerds, Daniel Höche, Pietro Asinari and Luca Bergamasco “Translation from industrial challenges to materials modelling solutions”, Keynote lecture,
European Conference on Computational Mechanics & European Conference on Computational Fluid Dynamics 2018, 11.06-15.06.2018, Glasgow, UK  http://www.eccm-ecfd2018.org/frontal/

Contact

If you are interested in more information on the lectures please contact

Dr. Natalia Konchakova

Department of Corrosion and Surface Technology
Institut für Werkstoffforschung / Institute of Materials Research
Helmholtz-Zentrum Geesthacht
Zentrum für Material- und Küstenforschung GmbH
Max-Planck-Straße 1
D-21502 Geesthacht, Germany

Funding

These activities received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867