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Thanks @liamhuber for the updated version of pyiron_nodes. I have used _main_ to create _dev_joerg_from_main_ and made their some changes. Most of the issues when updating to this version were easy to…
JNmpi updated
1 month ago
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Recently I am running Lammps calculation with pyiron (with the newest version: pyiron_mpie_cmti_2024-09-02 on the cluster). However I found the following error messages persist:
```
Traceback (mos…
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I've tried running the ACE notebook to reproduce the phase diagram, but encountered two problems:
1. the job id to load the table job is hardcoded, so it doesn't match the imported table (same is t…
pmrv updated
3 months ago
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How can I write the output of a pyiron minimization job to a lammp data file.
I tried the following:
`from ase.io.lammpsdata import write_lammps_data`
`write_lammps_data('datafile.lmp…
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As reference to the previous collaborative pyiron environments:
https://github.com/pyiron/collaborative_pyiron_in_binder
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[lammps.zip](https://github.com/nomad-coe/atomistic-parsers/files/14756861/lammps.zip)
[water_fast.zip](https://github.com/nomad-coe/atomistic-parsers/files/14756862/water_fast.zip)
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### Checklist
- [X] I added a descriptive title
- [X] I searched open requests and couldn't find a duplicate
### What is the idea?
Currently `conda.gateways.subprocess` implements:
```python
sub…
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At least for Linux it should be possible to automatically install conda from the installer which was created and then run a couple of tests just to see if the typical workflows are working.
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Since I switched to the newer pyiron version in the kernel selector on Jupyter-hub, the job management for Lammps seems to have a bug
I usually configure jobs as stated below:
```
job = …
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```shell
mamba install -c conda-forge pyiron_workflow pyiron_atomistics pyiron_base
```
Attempting to import
```python
from pyiron_atomistics.vasp.output import parse_vasp_output as pvo
```
r…