from pyiron import Project
/Users/jan/anaconda3/lib/python3.6/site-packages/h5py/__init__.py:36: FutureWarning: Conversion of the second argument of issubdtype from `float` to `np.floating` is deprecated. In future, it will be treated as `np.float64 == np.dtype(float).type`. from ._conv import register_converters as _register_converters
pr = Project('FeC')
pr.remove_jobs()
basis = pr.create_structure('Fe', 'bcc', 2.78)
basis[1] = 'C'
job = pr.create_job(pr.job_type.Lammps, 'lammpsFeC')
job.structure = basis
job.potential = 'Fe_C_Hepburn_Ackland_eam'
job.run()
The job lammpsFeC was saved and received the ID: 10
job.output.energy_tot
array([-7.47519366])
job.output.energy_pot
array([-7.47519366])
job.output.positions
array([[[0. , 0. , 0. ], [1.39, 1.39, 1.39]]])
job.output.cells
array([[[ 2.78000000e+00, 0.00000000e+00, 0.00000000e+00], [-1.15608312e-32, 2.78000000e+00, 0.00000000e+00], [-1.15608312e-32, -1.15608312e-32, 2.78000000e+00]]])
job.output.pressures
array([[353781.39474433, 353781.39474433, 353781.39474433]])
job.output.temperature
array([0.])
job.output.forces
array([[[-2.22044605e-16, -9.02056208e-17, 2.08166817e-17], [ 4.61694282e-49, 4.61694282e-49, -1.11022302e-16]]])
job.output.steps
array([0.])
job.output.time
array([0])
job.output.volume
array([21.484952])
job.output.unwrapped_positions
array([[[0. , 0. , 0. ], [1.39, 1.39, 1.39]]])