In [1]:
from pyiron import Project
In [2]:
pr = Project('sqs')
In [4]:
ni_fcc = pr.create_ase_bulk("Ni", cubic=True)
ni_fcc.set_repeat([2,2,2])
In [5]:
job = pr.create_job(pr.job_type.SQSJob, "ni_cr_fcc_sqs")
job.structure = ni_fcc
job.input['mole_fractions'] = {"Ni": 0.8, 'Cr': 0.2}
job.input['iterations'] = 1e6
job.server.cores = 2
job.run()
The job ni_cr_fcc_sqs was saved and received the ID: 1
Mole fractions were corrected to: {'Cr': 0.1875, 'Ni': 0.8125}
Threads used: 2
In [6]:
job["output"]
Out[6]:
{'groups': ['structures'], 'nodes': ['cycle_time', 'decmp', 'iterations']}
In [7]:
job["output/cycle_time"]
Out[7]:
2.912881374359131e-06
In [8]:
job["output/decmp"]
Out[8]:
[{'Cr-Ni': [0.008547008547007184,
   0.021367521367521458,
   -0.03133903133903149,
   0.010683760683760729,
   -0.04615384615384613]}]
In [9]:
job["output/iterations"]
Out[9]:
1000000.0
In [10]:
pr.job_table()
Out[10]:
id status chemicalformula job subjob projectpath project timestart timestop totalcputime computer hamilton hamversion parentid masterid
0 1 finished Ni32 ni_cr_fcc_sqs /ni_cr_fcc_sqs /home/jovyan/ sqs/ 2020-08-14 05:30:36.751378 2020-08-14 05:30:39.933046 3.0 [email protected]#2 AtomisticGenericJob 0.1 None None