Sam Dareska
Sam Dareska
I know that `job.remove()` will kill the job BUT it also deletes the folder and therefore all existing results when the jobs was running on the cluster. Is there a...
Following my suggestion of today, I write down items that I want to change in pyiron, which would require a major overhaul. Depending on the feedback I get from you,...
Mentioned in [this issue](https://github.com/pyiron/pyiron/issues/1516)
I would like to suggest to include the concept of `group` inside pyiron, by allowing the user to have a tag like `group` in `structure.arrays` (which is an ASE attribute),...
Currently `job.animate_structures` only takes the positions from `job["output/generic/positiosn"]`, but there are cases where we would like to have other positions, like if we measure running averages. So `animate_structures` should be...
I'm going through hell in [this PR](https://github.com/pyiron/pyiron_atomistics/pull/1270). In short, the problem is that SPHInX input is highly nested and currently strongly dependent on `DataContainer`. More precisely, it sort of needs...
```python from pyiron_atomistics import Project pr = Project("TEST") job = pr.create.job.Sphinx("test") job.structure = pr.create.structure.bulk("Si") job.input["VaspPot"] = False job.run() ``` This raises `KeyError 'Si'`. The reason is simply because there is...
I see that there are some potentials (around of 20) which have no Config and no Filename, mostly from OPENKIM. Here's one example: `EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000`. The [new potential class](https://github.com/pyiron/pyiron_atomistics/pull/1008) fails to...
Reminder for myself or a new developer who wants to contribute. https://github.com/pyiron/pyiron_atomistics/blob/cfb9c1866100b813b546c8d8c0409d9be43a4125/pyiron_atomistics/atomistics/master/murnaghan.py#L776 - [ ] Extend the warning above to issue `relaunch a calculation with structure.apply_strain(epsilon)` with an estimated epsilon...