Niklas Leimeroth

Right now it is necessary to either downgrade versions or directly use transfer_from_remote() due to #[pyiron_base702](https://github.com/pyiron/pyiron_base/pull/702) I am really confused what this for loop is actually doing though. It is...

Actually this part ``` count = [0] for x in count: count.append(x+1) pr.get_jobs_status(recursive=True) if pr.queue_check_job_is_waiting_or_running(job_nvt) == True: continue ``` looks like it will just fill up ram with a completely...

Is support for kokkos acceleration planned? The error message for other accelerator styles is a lot clearer regarding them being not supported imo. From hybrid/scaled source code for kokkos: ```...

> I took a look at `pair hybrid/scaled`. It wouldn't be hard to port to Kokkos, but I have some other priorities first. So I'll add it to my to-do...

Symmetrized pymatgen values: C11: 147.5651423032322, C12: 68.1513539891288, C13: 74.05067707520763,C33: 167.72366499865117, C44: 44.82160029471396, C66: 39.70689415682077 ElasticMatrix: C11: 147.1155101588847, C12: 81.26022428115812, C13: 77.56639448136447,C33: 168.55305184061808, C44: 44.202016915046904, C66: 32.92764293886329 ElasticTensor: C11: 161.22549494586735, C12:...

Basically I did: ```python import pymatgen.analysis.elasticity as elastic import pymatgen.core.tensors as pmg_tensors pmgS = s.to_pymatgen() deformed_pmgStructures = elastic.DeformedStructureSet(pmgS, symmetry=True) counter = 0 for deformed_pmgS in defomred_pmgStructures.deformed_structures: deformed_s = pr.create.structure.from_pymatgen(deformed_pmgS) job...

Probably necessary to run tensor_populated = tensor.populate(pmgS, prec=0.1) had some weird results for cubic structures when using symmtery reduced datasets without it.

> is it general that one needs to perform symmetrization for the elastic tensor of a lammps calculation? In many codes calculating elastic tensors no symmetrization happens, because deformations are...

Bump

Your code perfectly shows the problem @pmrv. Have a look at the written POTCAR and POSCAR files for the job"bal". The POSCAR is written as Al B, while the POTCAR...