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VECMAtk M6 Release (FabSim3)

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@djgroen djgroen released this 14 Dec 12:23
· 1095 commits to master since this release
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Learn about vigilant mode.

This is the month 6 release of the VECMA toolkit. The release consists of two components:

Details of both component releases, including features added for this version of the toolkit, can be found below.

FabSim3

Compared to the previous release, this version has the following improvements:

  • Improved documentation, more examples.
  • More intuitive ensemble execution support (e.g. sweep across directories).
  • FabMD has been extended to provide support for Gromacs simulations.
  • Ability to set plugin-specific remote modules.
  • Clearer definition of Alpha Users.
  • Ability to cancel jobs.
  • Ability to check if jobs have completed.
  • Fixes in FabDummy to make testing easier.

It contains support for the following machines:

  • Eagle
  • Prometheus
  • ARCHER
  • SuperMUC
  • Carthesius (new!)

And the following plug-ins are currently available:

  • FabDummy (open)
  • FabMD (working, available upon request) - now both for materials and BioMD applications
  • FabFlee (working, available upon request)

EasyVVUQ

First version of EasyVVUQ to be included in the toolkit. The basic architecture for creating uncertainty quantification pipelines for analysing simulation outputs is in place, as are simple statistical analysis elements.

More detailed release notes can be found here: https://github.com/UCL-CCS/EasyVVUQ/releases/tag/v0.1

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