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```
box = pr.create.structure.bulk(name='Al', cubic=True).repeat(2)
template_job = pr.create_job(job_type=pr.job_type.Sphinx, job_name='template')
vac_0_struct = box.copy()
vac_0_struct.pop(vac…
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**Summary**
When running LAMMPS jobs from Pyiron I get errors thrown from the automatic collection of data from the log.lammps file. In the function responsible for parsing the log file (pyiron_ato…
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The potentialworkshop image is based on the potentials workshop from 2021. Shall we maybe replace it by an image providing developments from `pyiron_potentialfit`?
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Hi all
I am trying to calculate the wavefunction of ferromagnetic Nickel using Sphinx with hdf5_mpi version ,aim to get wavefunction through band structure calculations but unfortunately it throws ke…
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I started to add interfaces for the SNAP https://github.com/pyiron/structuretoolkit/pull/71 and SOAP https://github.com/pyiron/structuretoolkit/pull/74 descriptors. But as we already have a series of …
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From @JNmpi in pyiron/pyiron_contrib#855
> #### Raising errors in nodes
> ```python
> wf = Workflow('simple_lammps_calculation')
>
> structure = wf.create.atomistics.Bulk(cubic=True, name="Cu…
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Started #336, the general recipe for this to go through the generic interface
https://github.com/pyiron/pyiron_base/blob/master/pyiron_base/database/jobtable.py
and then move each function ther…
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I am trying to restart some jobs from another SPHInX job. The jobs initialise succefully and are submitted to the cluster, however soon after the jobs are aborted. The status of the jobs is also not c…
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> another thought: could be some inconsistency in the name normalization. For hdf5 file '-' seems replaced by m, in the job table, the '-' is still there. In the working directory, it becomes `E20Vnmm…
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https://github.com/pyiron/pyiron_atomistics/blob/master/pyiron_atomistics/table/funct.py
I'm wondering why these functions all return a dictionary key-pair? What is the intended form of usage for t…