Jan Janssen

@pmrv Did you try the new `pympipool` version? Or are you still waiting for `pyiron_atomistics` to be compatible to the new `pympipool` version? The following combination of versions should work...

Certain functions are only called on `MPI.COMM_WORLD.rank == 1` so the internal call might look different from the outside call on the serial executable.

Some of this functionality is already included in https://github.com/pyiron/structuretoolkit/blob/main/structuretoolkit/visualize.py so maybe it makes sense to more the animation part to `atomistics`.

The potentials are packaged in https://github.com/eisenforschung/sphinx-data

@freyso Do you remember if there was a specific reason not to include the `Si` potential?

If I remember correctly the potentials were originally downloaded from https://www.abinit.org/downloads/PAW2

It should work with http://users.wfu.edu/natalie/papers/pwpaw/man.html if I remember correctly, this can be installed from conda https://anaconda.org/conda-forge/atompaw

@freyso Can you share the syntax to load the xml files? Currently, we use: ``` species { name = "Fe"; potType = "AtomPAW"; element = "Fe"; potential = "Fe_GGA.atomicdata"; }...

I would recommend to use `ElasticMatrixJob` instead of `ElasticTensor`: https://github.com/pyiron/pyiron_gpl/blob/main/pyiron_gpl/elastic/elastic.py Simple example: ``` import pyiron_gpl from pyiron_atomistics import Project pr = Project("elastic") pr.remove_jobs(silently=True, recursive=True) potential = "2009--Mendelev-M-I--Al-Mg--LAMMPS--ipr1" structure = pr.create_ase_bulk("Mg")...

``` array([[ 7.93560420e+01, 2.52026820e+01, 2.56915107e+01, 2.82521551e-01, 1.46283347e-01, -1.30715207e+01], [ 2.58065280e+01, 7.78505073e+01, 2.66521625e+01, -3.20806650e-01, 7.95525250e-01, -1.08234795e+01], [ 1.61339533e+01, 1.57041745e+01, 7.49109879e+01, -1.60893194e-01, 3.75390940e-01, -7.60173857e+00], [-1.17196275e-02, -1.49410145e-01, -3.73451781e-02, 1.34870536e+01, 4.30497647e-01, 1.74548664e-01], [-1.02014412e-01, -9.21805568e-02,...