Python Project.create_job Exemples

Exemple #1

import sys
from pyiron import Project, __version__
pr = Project(
    "tests/static/backwards/V{}".format(__version__).replace(".", "_")
)
structure = pr.create_ase_bulk("Al")
job = pr.create_job(pr.job_type.Sphinx, "sphinx")
job.structure = structure
job.save()
print("job {} saved from {}".format(job.id, sys.argv[0]))

Exemple #2

Fichier : test_structure_container_save.py Projet : t-brink/pyiron

from pyiron import Project, __version__
pr = Project("tests/static/backwards/V{}".format(__version__).replace(
    ".", "_"))
structure = pr.create_ase_bulk("Al")
job = pr.create_job(pr.job_type.StructureContainer, "structure_container")
job.structure = structure
job.save()