copy_template for Sphinx raises error

[sinazadeh]

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_id_initial) 
vac_0 = template_job.copy_template(project=pr, new_job_name='vac_0')

Raises AttributeError: 'NoneType' object has no attribute 'positions'.

Versions:

pyiron                    0.4.7              pyhd8ed1ab_1    conda-forge
pyiron-data               0.0.22               hd8ed1ab_0    conda-forge
pyiron_atomistics         0.2.67             pyhd8ed1ab_0    conda-forge
pyiron_base               0.5.39             pyhd8ed1ab_0    conda-forge
pyiron_contrib            0.1.6              pyhd8ed1ab_0    conda-forge
sphinxdft                 3.0.7                hd4da288_3    conda-forge
sphinxdft-data            0.0.1                hd8ed1ab_2    conda-forge

[samwaseda]

I don't really understand what copy_template is actually supposed to do. The error in this case comes from the fact that the job does not have a structure, and when pyiron tries to store the data to HDF, it fails to read the structure positions. It would be obviously possible to store the data without the structure, but I might be reluctant to do so because I don't know what the ramifications of this sort of incomplete storage would be...

[sinazadeh]

I don't really understand what copy_template is actually supposed to do. The error in this case comes from the fact that the job does not have a structure, and when pyiron tries to store the data to HDF, it fails to read the structure positions. It would be obviously possible to store the data without the structure, but I might be reluctant to do so because I don't know what the ramifications of this sort of incomplete storage would be...

The error was raised when I tried to use protocol_neb_example.ipynb for Sphinx (pyiron_contrib). The mentioned notebook is originally written for Lammmps and runs without error, but DFT calculations (VASP, GPAW, and Sphinx) raise different errors, as discussed here and pyiron/pyiron_contrib#694. Having copy_template thing without structure is useful when we want to have a template job like this:

box = pr.create.structure.bulk(name='Al', cubic=True).repeat(2)
template_job = pr.create_job(job_type=pr.job_type.Lammps, job_name='template')
template_job.potential = potential
vac_0_struct = box.copy() 
vac_0_struct.pop(0) 
vac_0 = template_job.copy_template(project=pr, new_job_name='vac_0')