"create_ase_bulk" does not work with Mn bcc about pyiron_atomistics HOT 2 CLOSED

Hi @MakaEdgar

Thanks for bringing this to our attention. I can perfectly reproduce your error on my machine as well. The root problem is the call to ase.build.bulk, which we are simply putting a wrapper around.

The code immediately before the raised error is this (ase.build.bulk.py -- lines 76-81) :

        if xref == 'cubic':
            # P and Mn are listed as 'cubic' but the lattice constants
            # are 7 and 9.  They must be something other than simple cubic
            # then. We used to just return the cubic one but that must
            # have been wrong somehow.  --askhl
            raise RuntimeError('Only simple cubic ("sc") supported')

I don't have any deep understanding of this, but it looks like it's a known problem over at ASE.

I'm disinclined to start patching over ASE deficiencies by adding extra stuff onto our ASE wrapper functions; I'd rather wait until the problem is solved at the source.

In the meantime, I can offer a simple (albeit a bit ugly and annoying!) workaround:

from pyiron import Project
pr = Project("Mn_fix")

workaround_Mn = pr.create.structure.bulk(name="Fe", a=3.02, crystalstructure="bcc")
# create.structure.bulk is just our new syntax for create_ase_bulk
workaround_Mn[:] = "Mn"

from pyiron_atomistics.

FWIW, this is known in ASE world here and here.

from pyiron_atomistics.