Jan Janssen

I would presume this is related to the changes in https://github.com/pyiron/pyiron_atomistics/pull/984 , https://github.com/pyiron/pyiron_atomistics/pull/982 or https://github.com/pyiron/pyiron_atomistics/pull/978 . But most likely @samwaseda can provide more details on how the conversion of new...

The idea of the `hdf` parameter was to simplify the storage of multiple jobs in a single HDF5 file, but this was never completely implemented.

@changwon123 Welcome to the pyiron project. We are sorry to hear that pyiron was not able to update the status of your calculation. Can you provide us with a bit...

It should fail already during the creation of the job - for projects I guess it is fine.

Hi @sourabh27 thank you for posting this issue. yes, we currently have issues with the latest numpy version, so downgrading the numpy version is the save decision. https://github.com/pyiron/pyiron_atomistics/issues/915

``` for i in np.linspace(0.95,1.05,10): i_str=str(i).replace('.','_') basis=feo_primitive_cell.copy() basis.set_cell(feo_primitive_cell.cell*i, scale_atoms=True) ham_Sphinx=pr36.create_job(pr35.job_type.Sphinx,'Sphinx_'+i_str) ham_Sphinx.server.cores=40 ham_Sphinx.server.queue ='cm' ham_Sphinx.set_encut(500) ham_Sphinx.set_convergence_precision(electronic_energy=1e-6) ham_Sphinx.set_exchange_correlation_functional('PBE') ham_Sphinx.set_occupancy_smearing(smearing='FermiDirac',width=0.05) ham_Sphinx.set_empty_states(60) ham_Sphinx.input.Estep = 150 magmon=[4,4,-4,-4,0,0,0,0] basis.set_initial_magnetic_moments(magmon) ham_Sphinx.structure=basis ham_Sphinx.set_kpoints([14,8,8],center_shift=[0,0,0]) ham_Sphinx.calc_static(electronic_steps=150) aoGroup=ham_Sphinx.input.sphinx.PAWHamiltonian.create_group("HubbardU").create_group("site") aoGroup["element"]='"Fe"' aoGroup["projectorType"]=1 aoGroup["U"]=2...

I am a bit surprised that you need `ham_Sphinx.save()` before `ham_Sphinx.run()` but @samwaseda is the expert for the Sphinx interface.

> 1. Get back to the previous way of setting indices (the quick fix) Unfortunately, this is not possible as the ASE atoms class does not have `indices` defined as...

Yes, the pyiron Atoms class has indices as defined in https://github.com/pyiron/pyiron_atomistics/blob/main/pyiron_atomistics/atomistics/structure/atoms.py#L208 but the structuretoolkit is purely based on the ASE Atoms class. So for the functionality to be usable with...

I was able to fix the structuretoolkit command with https://github.com/pyiron/structuretoolkit/pull/57 now you can use: ``` import ase import structuretoolkit as stk filename_fe2o3 = 'fe2o3_conv_strucs.9000139.cif' stk.analyse.get_symmetry(structure=ase.io.read(filename_fe2o3,format='cif')).get_primitive_cell() ``` This returns the right...