VECMAtk M6 Release

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

Basic architecture in place for creating UQ workflows, including elements for:

  • reading input defining the parameter space of interest
  • Campaign object to record runs required for analysis
  • Samplers to create runs required for a given analysis workflow
  • creating simulation inputs (Encoders)
  • reading and interpreting simulation outputs (Decoders)
  • collation of output from multiple runs into a pandas dataframe for analysis
  • simple statistical analysis