Automated System Archiving

[MSiggel]

This thread is intended to get a discussion going about this potential feature.

It would be a good idea to add an automated archiving feature which reads in a pdb/gro/tpr and and writes some key data about the system into the output plot. This way it would be easier to understand the generated benchmark plots at a later point.

Key features which would be required are:

• read pdb or gro file with mdanalysis and save system size (and composition) to sim object
• check whether the file exists
• add file read out option to plot function

General Issues / Questions

• we would have to "force" the user to supply a pdb or gro file when using mdbenchmark. For namd this isn't a problem because a pdb is required in any case. However, gromacs would not necessarily require this. Converting a tpr to gro is possible but would require use of gmx.
• how do we deal with backwards compatibility
• how do we deal with users which want to add this archiving information later when plotting their data