def test_Chemical_Element_to_and_from_hdf_with_None_Parent(self):
pr = Project(
os.path.join(os.path.dirname(os.path.abspath(__file__)),
"test_periodic_table"))
basis = CrystalStructure(element="Ni",
bravais_basis="fcc",
lattice_constant=3.7)
ham = pr.create_job(pr.job_type.Lammps, "lammps_test_2")
test_ham = pr.create_job(pr.job_type.Lammps, "lammps_test_2")
ham.structure = basis
ham.to_hdf()
test_ham.from_hdf()
self.assertEqual(test_ham["input/structure/species"][0],
ham["input/structure/species"][0])
ham.remove()
from pyiron_base import Project, __version__
pr = Project(
"tests/static/backwards/V{}".format(__version__).replace(".", "_")
)
job = pr.create_job(pr.job_type.ScriptJob, "scriptjob")
# scriptjob requires an existing path, so just set this path, since we don't
# intend on running our selves anyway
job.script_path = __file__
job.input['test_argument'] = 42
job.save()
from pyiron_base import Project, PythonTemplateJob, __version__
class ToyJob(PythonTemplateJob):
def __init__(self, project, job_name):
super(ToyJob, self).__init__(project, job_name)
self.input['input_energy'] = 100
def run_static(self):
with self.project_hdf5.open("output/generic") as h5out:
h5out["energy_tot"] = self.input["input_energy"]
self.status.finished = True
pr = Project("tests/static/backwards/V{}".format(__version__).replace(
".", "_"))
job = pr.create_job(pr.job_type.ToyJob, "toy1")
job.input["input_energy"] = 42
job.run()
job = pr.create_job(pr.job_type.ToyJob, "toy2")
job.input["input_energy"] = 23
job.run()
tab = pr.create_table("toy_table")
tab.add['name'] = lambda j: j.name
tab.run()
