Niklas Leimeroth
Niklas Leimeroth
# Bug report Currently using -sf kk throws an error: Must use pair_style hybrid/scaled/kk with Kokkos, when using pair_style hybrid/scaled. When trying to manually apply /kk suffixes the error changes...
**Summary** ElasticTensor suffers from several problems that were discussed and partly fixed in #246 already. Basically the conclusion was that the tensor would need a secondary symmetrization step that is...
I just tried to plot some phonon dispersions from old phonon calculations and got following error: ``` AttributeError: 'Primitive' object has no attribute '_magnetic_moments'. ``` Phonopy renamed magmoms to magnetic_moments...
**Summary** When trying to continue a lammps job with the continue_with_restart_files function with manually changed queue settings they were not correctly overwritten. In my case the queue itself was updated,...
Lammps and vasp stores pressures/stresses somehow different and vasp stresses are confusing. Default lammps jobs store pressures as full matrix and stress =-pressure. For vasp the output contains a 3...
**Summary** I tried to work with Lammps and selective dynamics and this basically confused me how that tag is supposed to be set, because the way that seemed the most...
For some structure VASP writes inconsistent POTCAR and POSCAR input, because the POSCAR is ordered alphabetically, but the POTCAR is not. I believe this is caused by #943, which removed...
When f.e. removing an element from a structure completely using f.e. s[s.numbers==12] = "Cu" the structures .species attribute is not updated. This leads to problems with using interatomic potentials. Exemplary...
In lammps dump parsing coordinates and cell are transformed between lammps and pyiron coordinate systems using: ''' prism = self._prism rotation_lammps2orig = self._prism.R.T ''' As far as I can tell...
**Summary** Lammps modal and interactive mode calculate completely different energies for some structures. I have absolutely no idea what is happening. Example structure is attached in vasp POSCAR format. Tested...