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**Summary**
**Detailed Description**
**Further Information, Files, and Links**
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To simplify the introduction for pyiron_base, I refactored the internal structure:
https://github.com/pyiron/pyiron_base/tree/refactor/pyiron_base
If everybody agrees I would like to merge the corr…
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I would love to use the elastic properties in `elaston`, but I don’t really need the rest of `atomistics` there. Can we maybe think about separating it into a different module in pyiron?
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Hej.
I am writing a custom pyiron parser based on @jan-janssen's quantum expresso parser notebook. I managed to create my `job_class`:
```
pr.create_job_class(
class_name="CASTEPJob",
w…
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I have the feeling the dependabot is the only one contributing to this repository recently, so I would suggest we should archive it, unless there is more active development planned for this repository…
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**Summary**
A SPHInX (restart) job fails to run due to failures in hdf5io. Error message is _"ValueError: Objects can be only recovered from hdf5 if TYPE is given"_
I cannot tell if this is re…
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I have two constraints I need to implement to certain atoms in my simulation cell.
1. Keep the atoms completely fixed.
- I managed that by using `FixAtoms` attached to my ASE's `Atoms` object t…
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I have a data Lammps data file that was created outside of pyiron.
What would be the correct way to:
1. Read the data file
2. Apply boundary conditions
(3. Run a minimization on the struc…
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# Currently desired features (30.08.2024)
- Input handling (only after user has finished typing)
- Positions and arrangement of nodes (which is saved somwhere so that everything doesn't rearrange …
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In the meeting this morning we discussed having a binder button available on each individual PR, but I couldn't remember how I had configured it.
Turns out it's all configured in [pyiron/actions](h…