Sarath Menon
Sarath Menon
This is closely related to #1403 An important aspect in various projects is the incorporation of more and more software tools into pyiron. This calls for a streamlined method to...
I made a recipe for jupyterlab_h5web in conda-forge: https://github.com/conda-forge/jupyterlab-h5web-feedstock Therefore, it is installable through `conda install -c conda-forge jupyterlab-h5web`. It might be good to mention this in the README and...
@jan-janssen If lammps throws an error due to a wrong command or so, it is not communicated back to the main process. Is there a good way to do this?
Update of the `pack` and `unpack` methods. https://github.com/pyiron/pyiron_base/issues/775 - [x] `pack` includes the csv file inside the archive - [x] `pack` filename is optional, uses ".tar.gz" - [x] `pack` with...
As discussed in the pyiron meeting on 02.05.2022, I am planning to update the [Potentials](https://github.com/pyiron/pyiron_atomistics/blob/master/pyiron_atomistics/lammps/potential.py) class. The motivation from my side was [this](https://github.com/pyiron/pyiron_atomistics/blob/master/pyiron_atomistics/lammps/potential.py#L187), and I need to ability to store...
Raised from #148 Additional remark that i found out but wasn't obvious from the documentation to be is that, it is important for pyscal that all of the particle coordinates...
This version enables a major restructure of code. The key ideas behind the restructure of the code base are: - **Reduce the memory used by pyscal.** Currently atom objects are...
Currently no error is provided, but the calculated values are nan
Implementation of SRO as described in https://doi.org/10.1038/s41467-019-11464-7