How to modify shared jobs?

At the moment it is not possible to modify shared jobs, but you can copy the HDF5 file and then modify your copy.

Here is an example:

import os
import shutil
from pyiron_base import state, ProjectHDFio
from pyiron_atomistics import Project

# Create an example job 
pr = Project("test")
job = pr.create.job.Lammps("lmp")
job.structure = pr.create.structure.ase.bulk("Al", cubic=True)
job.run()

# Create a copy of the example job
pr_new = Project("test2")
new_file_name = os.path.join(pr_new.path, os.path.basename(job.project_hdf5.file_name))
shutil.copy(job.project_hdf5.file_name, new_file_name)
file_obj = ProjectHDFio(project=pr_new, file_name=new_file_name)
new_db_entry = {
    'projectpath': file_obj.root_path, 
    'project': file_obj.project_path,
}
for k, v in job.db_entry().items():
    if k not in new_db_entry.keys():
        new_db_entry[k] = v
new_job_id = state.database._database.add_item_dict(new_db_entry)

# Load the copy 
job_new = pr_new.load(new_job_id)
job_new.output.energy_tot

pyiron / FAQs

How to modify shared jobs? #58