Jan Janssen
Jan Janssen
Example code: ```python from pyiron_atomistics import Project pr = Project("ev_curve") job_lmp = pr.create.job.Lammps("lmp") job_lmp.structure = pr.create.structure.ase.bulk("Al", cubic=True) job_elastic = pr.create.job.Murnaghan("murn") job_elastic.ref_job = job_lmp job_elastic.run() pr.remove_jobs(recursive=True, silently=True) ``` The child jobs...
When a job is loaded using `pr.inspect()` then the corresponding `DataContainer` objects are not loaded. In particular, in the case of pyiron tables which by default use the inspect mode,...
@srmnitc brought up the issue that the data container is not reloaded when the job is submitted to the queuing system. He introduced a fix in https://github.com/pyiron/pyiron_atomistics/pull/1339 Still the general...
Currently we get the following error message: ``` × python setup.py egg_info did not run successfully. │ exit code: 1 ╰─> [59 lines of output] /usr/share/miniconda3/envs/my-env/lib/python3.10/site-packages/setuptools/dist.py:510: SetuptoolsDeprecationWarning: Invalid version: '0.3.0.dev.0.post.dev11'....
Currently there in the HDF5 files there is no indication that they were written by pyiron. While this is not critical inside pyiron as we just assume that all HDF5...
I just noticed that only jupyter lab renders the DataContainer class as foldable structure, while the same rendering does not work in jupyter notebooks or the ipython shell. This makes...
Reproduce bug: ``` pr_1 = Project("test_1") pr_1.db.update() pr_2 = Project("test_2") pr_1.path == pr_2.db._project + "/" ``` This returns `True` but it should be `False`. An ugly workaround: ``` pr_1 =...
1. Issue with the database class ``` /home/runner/work/pyiron_base/pyiron_base/pyiron_base/database/generic.py:758: SADeprecationWarning: The LegacyRow.values() method is deprecated and will be removed in a future release. Use the Row._mapping attribute, i.e., 'row._mapping.values()'. (deprecated since:...
In my `.pyiron` config I have the following lines: ``` [DEFAULT] RESOURCE_PATHS = ${CONDA_PREFIX}/share/pyiron, /Users/janssen/pyiron/resources PROJECT_CHECK_ENABLED = False DISABLE_DATABASE = True ``` Still `pr.state.settings.configuration` returns: ``` {'user': 'pyiron', 'resource_paths': ['/Users/janssen/pyiron/projects/2021/2021-12-09-pyiron-no-db/${CONDA_PREFIX}/share/pyiron',...
Basically migrate the Executor class from `pympipool` 0.6.X to `pysqa`.