PythonTemplateJob won't work, throwing AttributeError on DataContainer construction

[s4b7r]

Hi there,

@muh-hassani @samwaseda

I was recently trying to use https://github.com/materialdigital/PMD-workflow-workshop/blob/416e79550a067e8134673a092020cd21e1802120/2_customized_job/2_0_custom_python_job.ipynb as a basis to integrate a Python job into pyiron. However, without any modifications the example throws errors in my environment. On creating the job job=pr.create_job(... I get AttributeError: can't set attribute on self.input=DataContainer(table_name='inputs') in harmonicEnergy.__init__(. (that's the end of the stack trace: previous steps are Project.create_job and JobType.__new__)

Has the behaviour of pyiron changed in this regard since the workshop?

My current testing env. is
pyiron=0.4.6
pyiron-data=0.0.17
pyiron_atomistics=0.2.39
pyiron_base=0.5.12

Best

[jan-janssen]

Hi @s4b7r,

The DataConainer class is now part of the pyiron TemplateJob, so you can just remove the init function:

    # def __init__(self, project, job_name):
    #     super(harmonicEnergy, self).__init__(project, job_name)
    #     self._input=DataContainer(table_name='inputs')

But I agree we should update the examples to be consistent with the latest pyiron version.

Best,

Jan

[s4b7r]

Thanks Jan, that will do the trick.
Keeping this issue open, to be closed by @jan-janssen 's pull request.