Jan Janssen

But without this option the openmpi version from conda does not work.

``` ===================================================================== ERROR: test_dump_parser_water (lammps.test_base.TestLammps) ---------------------------------------------------------------------- Traceback (most recent call last): File "/home/runner/work/pyiron_atomistics/pyiron_atomistics/tests/lammps/test_base.py", line 219, in test_dump_parser_water with self.assertWarns(UserWarning): File "/usr/share/miniconda3/envs/my-env/lib/python3.10/unittest/case.py", line 256, in __enter__ if getattr(v, '__warningregistry__', None): File...

@dependabot rebase

What about the LAMMPS interface by advancesoftcrop https://github.com/advancesoftcorp/lammps/tree/based-on-lammps_2Jun2022/src/ML-M3GNET ? As far as I can see it is compatible to matgl but internally it still calls python, so the performance is...

> Yes, the AdvancedSoft interface works. But we are hoping to develop a more universal solution for MatGL itself. As far as I understand it works with LAMMPS input files,...

While the `spack` package manager is very popular for HPC, many students still struggle with configuring `spack`. An alternative option is to provide binary packages via a package manager like...

Thanks @samwaseda for picking this up. There are a couple of fixes also included in https://github.com/pyiron/pyiron_base/pull/1401 so maybe it makes sense to merge those as well.

As far as I understand the csv file is now included in the tar archive, correct? How do you handle the backwards compatibility for old archives which do not include...

When I look at your logs, then you first install: ``` jupyterlab 3.6.6 pyhd8ed1ab_0 conda-forge jupyterlab_pygments 0.2.2 pyhd8ed1ab_0 conda-forge jupyterlab_server 2.25.0 pyhd8ed1ab_0 conda-forge jupyterlab_widgets 3.0.9 pyhd8ed1ab_0 conda-forge ``` and afterwards:...

I just tested `pyiron_base` and everything seems to be fine [](https://mybinder.org/v2/gh/pyiron/pyiron_base/HEAD) . In the same way `pyiron_atomistics` seems to work now [](https://mybinder.org/v2/gh/pyiron/pyiron_atomistics/HEAD) . So I am going to close this...