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proper docstrings
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sudarsan-surendralal committed Jul 28, 2021
1 parent a01c179 commit 5ccc53d
Showing 1 changed file with 11 additions and 7 deletions.
18 changes: 11 additions & 7 deletions pyiron_atomistics/atomistics/job/atomistic.py
Original file line number Diff line number Diff line change
Expand Up @@ -743,16 +743,20 @@ def __init__(self):
class Trajectory(HasStructure):
"""
A trajectory instance compatible with the ase.io class
Args:
positions (ndarray): The array of the trajectory in cartesian coordinates
structure (pyiron.atomistics.structure.atoms.Atoms): The initial structure instance from which the species info
is derived
center_of_mass (bool): False (default) if the specified positions are w.r.t. the origin
cells (ndarray): Optional argument of the cell shape at every time step (Nx3x3 array) when the volume varies
"""

def __init__(self, positions, structure, center_of_mass=False, cells=None, indices=None):
"""
Args:
positions (ndarray): The array of the trajectory in cartesian coordinates
structure (pyiron.atomistics.structure.atoms.Atoms): The initial structure instance from which the species
info is derived
center_of_mass (bool): False (default) if the specified positions are w.r.t. the origin
cells (None/ndarray): Optional argument of the cell shape at every time step (Nx3x3 array) when the volume
varies
indices (None/ndarray): Indices for the species in the structure
"""

if center_of_mass:
pos = np.copy(positions)
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