Niklas Leimeroth

The problem is that get_species_symbols, .species etc. are still ordered, but the actual POTCAR is not

For now I will merge #989 to make sure that pyiron is usable with VASP at all. I think the goal was to allow POSCARs in arbitrary orders. However, that...

To get stresses from the format written in hdf to GPa (which is the pyiron unit for pressure, so it makes sense for stresses too imo) I need to stress...

Since NCORE can have very different optimal values depending on the architecture of the HPC system the implementation should take of not overwriting a manually set value.

maybe @liamhuber or @samwaseda could explain what is going on there?

> I feel this issue is redundant #673 #673 is clearly a bug. In this case I simply do not understand whether this works as it is supposed to or...

> cellpyiron[0]=R−1∗celllammps[0], and celllammps[n]=celllammps[0]+dcelllammps, shouldn't we still just get cellpyiron[n]=R−1celllammps[n]=R−1(celllammps[0]+dcelllammps) Shouldn't R be R(n)? And is this what is actually done? I interpreted the code in dump parsing to calculate...

Extending on the id of the pysqa based fetching: A database with 3 columns: directory, remote_id, local_id would allow to implement everything in a more or less pyiron independent way...

The errors are still the same on the cluster ``` IndexError: list index out of range``` because get_item_by_id returns a probably empty dict and ``` IndexError: index 0 is out...

Works at least for simple jobs :)