Niklas Siemer

I am using pycharm with the windows python. Could you try `import sys; print(sys.executable); print(sys.path)` from the wsl python and the pycharm python?

Ok, both ways use the same executables (ans similar python paths), however, the pycharm interpreter does not know about the conda environment it runs in. This can be fixed by...

Since I found your issue while trying to solve a very similar issue (https://github.com/pyiron/pyiron_atomistics/issues/681) - I just wanted to let you know that `install -c conda-forge openmpi=4.1.4=ha1ae619_100` (on linux64) solved...

What really confuses me a lot: The notebook is actually identical to the [one in atomistics](https://github.com/pyiron/pyiron_atomistics/blob/master/notebooks/tests_sphinx_sphinx_check_all.ipynb), i.e. the import is from `pyiron_atomistics`, not `from pyiron`. Therefore, this should test the...

There is also the `ScriptJob` wich allows to send a full notebook/script to slurm to be executed. Inside, you could define different jobs and run and analyse them.

I like and support the idea as well :) ps for `code` style you need the backwards `

I do not have a clue...

In tinybase @pmrv introduced an abstraction layer for storage. He can afterwards use different storage backends to 'store' the information in hdf or in a plain `dict` if I recall...

> > When calling the lammps executable, its release date is always printed to the command line. Can't we use this to check the version? > > The difficulty I...

Hi @RhettZhou. To me it seems like some of our steps to only rely on `ase.Atoms` fired back such that 'non-standard' element names are now broken? Which pyiron(_base, _atomistics) versions...