Details of both component releases, including features added for this version of the toolkit, can be found below.
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:
- 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)
Basic architecture in place for creating UQ workflows, including elements for:
- reading input defining the parameter space of interest
Campaignobject to record runs required for analysis
Samplers to create runs required for a given analysis workflow
- creating simulation inputs (
- reading and interpreting simulation outputs (
- collation of output from multiple runs into a pandas dataframe for analysis
- simple statistical analysis