Jan Janssen

I was able to track it down to https://github.com/pyiron/pyiron_atomistics/commit/4cd079d8b8e8ffd0032ae12afd6af484d1c2efba @liamhuber Can you take a look? The difference is basically: ``` # interactive job UnfoldingPrism(structure.cell) # basic job UnfoldingPrism(UnfoldingPrism(structure.cell).A) ``` All...

The quick solution is to always apply: ```python def structure_to_lammps(structure): """Converts a structure to the Lammps coordinate frame""" prism = UnfoldingPrism(structure.cell) lammps_structure = structure.copy() lammps_structure.cell = prism.A lammps_structure.positions = np.matmul(structure.positions,...

`save()` is intended as internal function which serialises the job object, consisting of two parts, the storage in HDF5 and the creation of a SQL database entry. The function was...

> @jan-janssen I'd prefer to merge this in before proceeding with your `to_dict` series of PRs. Changes needed there to use this would hopefully be minimal. The only pull requests...

@pmrv As https://github.com/pyiron/pyiron_base/pull/1578 and https://github.com/pyiron/pyiron_base/pull/1580 are now merged - can you update this pull request, so we can include it in the next release? I think the three pull requests...

@pmrv Can this be merged? Or should we wait for ta new `h5io_browser` version to include https://github.com/h5io/h5io_browser/pull/61 ?

@pmrv Can you merge `main` into your branch? Especially as the directory structure for the tests changed?

The question for me is where to define the interface, on the `pysqa` side we already have a rough interface definition: https://github.com/pyiron/pysqa#usage This definitely needs to be extended but it...

@srmnitc Can we use other tags? versioneer filters for `pyiron_atomistics-*` so maybe something like `dev_pyiron_atomistics-*` would work.

The integration tests are now fixed with https://github.com/pyiron/pyiron_base/pull/1637