In [1]:
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
In [2]:
pr = Project('FeC')
In [3]:
pr.remove_jobs()
In [4]:
basis = pr.create_structure('Fe', 'bcc', 2.78)
In [5]:
basis[1] = 'C'
In [6]:
job = pr.create_job(pr.job_type.Lammps, 'lammpsFeC')
In [7]:
job.structure = basis 
In [8]:
job.potential = 'Fe_C_Hepburn_Ackland_eam'
In [9]:
job.run()
The job lammpsFeC was saved and received the ID: 10
In [10]:
job.output.energy_tot
Out[10]:
array([-7.47519366])
In [11]:
job.output.energy_pot
Out[11]:
array([-7.47519366])
In [12]:
job.output.positions
Out[12]:
array([[[0.  , 0.  , 0.  ],
        [1.39, 1.39, 1.39]]])
In [13]:
job.output.cells
Out[13]:
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]]])
In [14]:
job.output.pressures
Out[14]:
array([[353781.39474433, 353781.39474433, 353781.39474433]])
In [15]:
job.output.temperature
Out[15]:
array([0.])
In [16]:
job.output.forces
Out[16]:
array([[[-2.22044605e-16, -9.02056208e-17,  2.08166817e-17],
        [ 4.61694282e-49,  4.61694282e-49, -1.11022302e-16]]])
In [17]:
job.output.steps
Out[17]:
array([0.])
In [18]:
job.output.time
Out[18]:
array([0])
In [19]:
job.output.volume
Out[19]:
array([21.484952])
In [20]:
job.output.unwrapped_positions
Out[20]:
array([[[0.  , 0.  , 0.  ],
        [1.39, 1.39, 1.39]]])
In [ ]: