Sam Dareska
Sam Dareska
https://github.com/pyiron/pyiron_base/blob/0960e3a3f0b14b942cb1ff2e523ed5b040742742/pyiron_base/job/generic.py#L388 I often come across this problem that I derive a new class from `AtomisticGenericJob` and I forget to set `def write_input(self): pass`, which raises an error because `write_input` is...
I simply copied the example from the DocString and realised that it doesn't issue any warning. ```python import warnings warnings.simplefilter('always') from pyiron_base.generic.util import ImportAlarm try: from mystery_package import Enigma, Puzzle,...
This one is closely related to [this issue](https://github.com/pyiron/pyiron_atomistics/issues/75). Now I'd like to pass command line arguments to the executable. Currently, the LAMMPS executable contains: ``` #!/bin/bash module load pyiron/dev mpiexec...
[test_import.py](https://github.com/pyiron/pyiron_base/blob/main/tests/archiving/test_import.py) cannot run twice because somehow pyiron fails to delete jobs in the first run when the tests finish. In the second run these remaining jobs from the first run...
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...
I'm currently working on Damask where restarting is part of job routines. In the current setting, the default job name is `job_restart` if the job name of the old job...
https://github.com/pyiron/pyiron_atomistics/blob/4361b7b02f89148e249aac04d17dd6eeffdd1bff/pyiron_atomistics/atomistics/job/atomistic.py#L1032 The reason why this line fails is because Sphinx uses `DataContainer` and has tags like `cells__index_2`, which obviously is not the same as `cells` when it's accessed from `project_hdf5`....
Problem mentioned [here](https://github.com/pyiron/pyiron_base/issues/1434)
This one makes it very difficult to know whether the current changes are causing the error or not.
I find it nice that it's a functional complete QE example, but I find it too long for something that appears as a single example on the homepage. Either we...