from pyiron_atomistics import Project
pr = Project('sqs')
ni_fcc = pr.create_ase_bulk("Ni", cubic=True)
ni_fcc.set_repeat([2,2,2])
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
job["output"]
{'groups': ['structures'], 'nodes': ['cycle_time', 'decmp', 'iterations']}
job["output/cycle_time"]
2.912881374359131e-06
job["output/decmp"]
[{'Cr-Ni': [0.008547008547007184, 0.021367521367521458, -0.03133903133903149, 0.010683760683760729, -0.04615384615384613]}]
job["output/iterations"]
1000000.0
pr.job_table()
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 | pyiron@jupyter-pyiron-2dpyiron-2d12gf1xyo#2 | AtomisticGenericJob | 0.1 | None | None |