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add header to env
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jonpvandermause committed Sep 22, 2019
1 parent bf9bf70 commit 9c20ad4
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Showing 2 changed files with 2 additions and 5 deletions.
1 change: 1 addition & 0 deletions flare/env.py
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"""The :class:`AtomicEnvironment` object stores information about an atom's environment."""
import numpy as np
from math import sqrt
from numba import njit
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6 changes: 1 addition & 5 deletions flare/struc.py
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"""The :class:`Structure` object is a collection of atoms in a periodic \
box. The mandatory inputs are the cell vectors of the box and the chemical species and Cartesian coordinates of the atoms. The atoms are automatically \
folded back into the primary cell, so the input coordinates don't need to lie \
inside the box. Energy, force, and stress information can be provided \
for training machine learned force fields."""
"""The :class:`Structure` object is a collection of atoms in a periodic box. The mandatory inputs are the cell vectors of the box and the chemical species and Cartesian coordinates of the atoms. The atoms are automatically folded back into the primary cell, so the input coordinates don't need to lie inside the box. Energy, force, and stress information can be provided for training machine learned force fields."""
import numpy as np
from typing import List
from flare.util import element_to_Z, NumpyEncoder
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