In [1]:

from pyiron_atomistics import Project

In [2]:

pr = Project('FeC')

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 = '2008--Hepburn-D-J--Fe-C--LAMMPS--ipr1'

In [9]:

job.run()

The job lammpsFeC was saved and received the ID: 3

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, 1.15608312e-32, 1.15608312e-32],
        [0.00000000e+00, 2.78000000e+00, 1.15608312e-32],
        [0.00000000e+00, 0.00000000e+00, 2.78000000e+00]]])

In [14]:

job.output.pressures

Out[14]:

array([[[ 3.53781395e+01, -1.09310765e-15, -1.09310765e-15],
        [-1.09310765e-15,  3.53781395e+01, -1.35829945e-15],
        [-1.09310765e-15, -1.35829945e-15,  3.53781395e+01]]])

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],
        [ 0.00000000e+00,  0.00000000e+00, -1.11022302e-16]]])

In [17]:

job.output.steps

Out[17]:

array([0])

In [18]:

job.output.time

Out[18]:

array([], dtype=float64)

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]]])

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