Raynol Dsouza

I'm still thinking about the right way of setting the NCORE flag. In addition to @Leimeroth's very valid point, one would also need to make sure that master jobs like...

This definitely makes sense for non-DFT jobs and DFT minimization jobs, but definitely not for DFT-MD runs (which I admit may not (yet) be that common using pyiron). Does one...

I agree with all your points. I wanted to clarify things before I went ahead and did something sketchy. ;D @niklassiemer The parameter set that I'm using takes approx. 5...

@freyso is this the queue you are talking about? `cmti_large: {cores_max: 1200, cores_min: 40, run_time_max: 345600, script: cmti_large.sh}`

@samwaseda I'm hoping that there is a way to use the CONTCAR file to continue a VASP job? Couldn't find any documentation on this...

I like both your ideas. :D I suggest the action to be taken be discussed at the CM meeting or pyiron meeting next week.