Deliverables
A detailed and comprehensive report on the dissemination actions that will be carried out by the project.
Report the progress in employing non-intrusive VVUQ techniques in the multi-scale scientific applications (Task 4.2).
Review Dissemination activity from the first half of the project and propose actions for the second half, including an update of dissemination action plan and innovation plan.
A document summarising the status of the project infrastructure. It will include information about unified operational procedures, a list of available resources and deployed services with a description of modifications and extensions introduced to these services to facilitate access to resources and to support specific VECMA needs and requirements.
A short written report presenting the architecture of the VECMA toolkit, reporting on the current status of the technical development, a list of anticipated features for the fast-track release and a provisional list of envisioned features for the deep-track release.
To manage and support the quality control with the project, a documented Quality Assurance Plan will be set up and maintained to monitor all deliverables before finalising them. The deliverable also contains a detailed risk analysis and contingency planning, including a log of risks and associated issues.
A report on our initial setting up of framework and results of exploitation activities undertaken in the first half of the project together with engagements and involvement with the wider cPPP community.
To ensure a consistent implementation of the management of the project, UCL will produce a project procedure handbook that will be readily accessible to all Partners.
A detailed innovation plan, to be adhered to by all members of the consortium, to promote the innovation and commercialisation aspects of this project.
A document presenting the overall technical architecture of the VECMA system with description of distinct functional layers as well as relationships between external components and software developed in the project.
Report the specific requirements of the applications as identified during Task 4.1.
A Data Management Plan for the project will be produced in the first 6 months.
The software release of the VECMA toolkit containing the fast-track functionalities, including unit and functional tests, as well as documentation and tutorials.
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Publications
Author(s): Derek Groen, Robin A. Richardson, David W. Wright, Vytautas Jancauskas, Robert Sinclair, Paul Karlshoefer, Maxime Vassaux, Hamid Arabnejad, Tomasz Piontek, Piotr Kopta, Bartosz Bosak, Jalal Lakhlili, Olivier Hoenen, Diana Suleimenova, Wouter Edeling, Daan Crommelin, Anna Nikishova, Peter V. Coveney
Published in: Computational Science – ICCS 2019 - 19th International Conference, Faro, Portugal, June 12–14, 2019, Proceedings, Part IV, Issue 11539, 2019, Page(s) 479-492
DOI: 10.1007/978-3-030-22747-0_36
Author(s): Christian Vanhille Campos, Diana Suleimenova, Derek Groen
Published in: Computational Science – ICCS 2019 - 19th International Conference, Faro, Portugal, June 12–14, 2019, Proceedings, Part V, Issue 11540, 2019, Page(s) 725-732
DOI: 10.1007/978-3-030-22750-0_71
Author(s): Derek Groen, Jaroslaw Knap, Philipp Neumann, Diana Suleimenova, Lourens Veen, Kenneth Leiter
Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue 377/2142, 2019, Page(s) 20180147, ISSN 1364-503X
DOI: 10.1098/rsta.2018.0147
Author(s): Shunzhou Wan, Gary Tresadern, Laura Pérez‐Benito, Herman Vlijmen, Peter V. Coveney
Published in: Advanced Theory and Simulations, Issue 3/1, 2019, Page(s) 1900195, ISSN 2513-0390
DOI: 10.1002/adts.201900195
Author(s): Vytautas Jancauskas, Tomasz Piontek, Piotr Kopta, Bartosz Bosak
Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue 377/2142, 2019, Page(s) 20180151, ISSN 1364-503X
DOI: 10.1098/rsta.2018.0151
Author(s): Bruce M. Boghosian, Peter V. Coveney, Hongyan Wang
Published in: Advanced Theory and Simulations, Issue 2/12, 2019, Page(s) 1900125, ISSN 2513-0390
DOI: 10.1002/adts.201900125
Author(s): Alfons G. Hoekstra, Simon Portegies Zwart, Peter V. Coveney
Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue 377/2142, 2019, Page(s) 20180355, ISSN 1364-503X
DOI: 10.1098/rsta.2018.0355
Author(s): A. Nikishova, L. Veen, P. Zun, A. G. Hoekstra
Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue 377/2142, 2019, Page(s) 20180154, ISSN 1364-503X
DOI: 10.1098/rsta.2018.0154
Author(s): Anna Nikishova, Alfons G. Hoekstra
Published in: Journal of Computational Science, Issue 35, 2019, Page(s) 80-90, ISSN 1877-7503
DOI: 10.1016/j.jocs.2019.06.007
Author(s): Anna Nikishova, Lourens Veen, Pavel Zun, Alfons G. Hoekstra
Published in: Cardiovascular Engineering and Technology, Issue 9/4, 2018, Page(s) 761-774, ISSN 1869-408X
DOI: 10.1007/s13239-018-00372-4
Author(s): Robert C. Sinclair, James L. Suter, Peter V. Coveney
Published in: Physical Chemistry Chemical Physics, Issue 21/10, 2019, Page(s) 5716-5722, ISSN 1463-9076
DOI: 10.1039/c8cp07796g
Author(s): Maxime Vassaux, Robert C. Sinclair, Robin A. Richardson, James L. Suter, Peter V. Coveney
Published in: Advanced Theory and Simulations, Issue 3/1, 2019, Page(s) 1900122, ISSN 2513-0390
DOI: 10.1002/adts.201900122
Author(s): Andrew Potterton, Fouad S. Husseini, Michelle W. Y. Southey, Mike J. Bodkin, Alexander Heifetz, Peter V. Coveney, Andrea Townsend-Nicholson
Published in: Journal of Chemical Theory and Computation, Issue 15/5, 2019, Page(s) 3316-3330, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b01270
Author(s): M. Vassaux, R. A. Richardson, P. V. Coveney
Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue 377/2142, 2019, Page(s) 20180150, ISSN 1364-503X
DOI: 10.1098/rsta.2018.0150
Author(s): Alfons G. Hoekstra, Bastien Chopard, David Coster, Simon Portegies Zwart, Peter V. Coveney
Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue 377/2142, 2019, Page(s) 20180144, ISSN 1364-503X
DOI: 10.1098/rsta.2018.0144
Author(s): Anna Nikishova, Giovanni E. Comi, Alfons G. Hoekstra
Published in: Mathematics and Computers in Simulation, Issue 170, 2020, Page(s) 205-220, ISSN 0378-4754
DOI: 10.1016/j.matcom.2019.10.013
Author(s): Sauro Succi, Peter V. Coveney
Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue 377/2142, 2019, Page(s) 20180145, ISSN 1364-503X
DOI: 10.1098/rsta.2018.0145
Author(s): Maxime Vassaux, Robert C. Sinclair, Robin A. Richardson, James L. Suter, Peter V. Coveney
Published in: Advanced Theory and Simulations, Issue 2/5, 2019, Page(s) 1800168, ISSN 2513-0390
DOI: 10.1002/adts.201800168
Author(s): David W. Wright, Shunzhou Wan, Christophe Meyer, Herman van Vlijmen, Gary Tresadern, Peter V. Coveney
Published in: Scientific Reports, Issue 9/1, 2019, ISSN 2045-2322
DOI: 10.1038/s41598-019-41758-1
Author(s): Robert C. Sinclair, Peter V. Coveney
Published in: Journal of Chemical Information and Modeling, Issue 59/6, 2019, Page(s) 2741-2745, ISSN 1549-9596
DOI: 10.1021/acs.jcim.9b00114
Author(s): David W. Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman van Vlijmen, Gary Tresadern, Peter V. Coveney
Published in: Advanced Theory and Simulations, Issue 3/1, 2019, Page(s) 1900194, ISSN 2513-0390
DOI: 10.1002/adts.201900194
Author(s): Wouter Edeling, Daan Crommelin
Published in: Proceedings of the Platform for Advanced Scientific Computing Conference, 2019, Page(s) 1-10
DOI: 10.1145/3324989.3325713
Author(s): W. N. Edeling, D. Crommelin
Published in: UNCECOMP19 Conference, Preprint (2019), 2019
DOI: 10.13140/rg.2.2.36773.35048
Author(s): D. Groen, D. Bell, H. Arabnejad, D. Suleimenova, S. E. J. Taylor, and A. Anagnostou
Published in: 2019
DOI: 10.13140/rg.2.2.11045.86245
