Niklas Siemer
Niklas Siemer
I disabled the `get_structure` test of `AtomisticGenericJob` testing in #1141. This test failed due to an old data structure with `dtype=object` arrays present in the data set used for the...
**Summary** Add structure generation metadata to our `Atoms` class in the structure factory. **Detailed Description** We have a lot of detailed information on how we set up our structures in...
MWE: ```python from pyiron_base import Project import numpy as np pr = Project('dummy') hdf = pr.create_hdf(pr.path + 'any', 'any') hdf['key'] = np.array(['list', 'of', 'str']) ``` results in ```python --------------------------------------------------------------------------- TypeError...
We currently have two `JobFactories` in https://github.com/pyiron/pyiron_base/blob/7101ea78d8c9689c2b8b38cdbb9796cfe4601514/pyiron_base/job/factory.py#L118 and https://github.com/pyiron/pyiron_base/blob/7101ea78d8c9689c2b8b38cdbb9796cfe4601514/pyiron_base/job/jobtype.py#L130. While the first one implements a `call` and is used in base_tools, the second one is actually used in the `Creator`...
List of problems/suggestions regarding `pack` and `unpack`: 1. The following line deletes the original project folder. ```python pr.pack(pr.name) ``` 2. The following code imports jobs multiple times without warnings/errors: ```python...
The idea is to provide generic input and output fields at the `GenericJob` level such that `SubJobs` do not need to handle `to_hdf` and `from_hdf` if they just want to...
So far we handle the listing of publications in a flat hierarchy and inconsistent: We include ase if we have called an `ase` function from `pyiron`. However, our `Atoms` is...
Removal of ViewerUser / viewer_mode. This functionality will be built into the database, i.e. the normal user will have read permissions on the full database. Pending the actual change of...
Alternative to #1419 Disables the stacktrace but provides type of error and error message enriched with the additional message.