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Do not return CSL matrix
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jic198 committed Sep 17, 2023
1 parent 0bc2524 commit a253d8e
Showing 1 changed file with 3 additions and 4 deletions.
7 changes: 3 additions & 4 deletions aimsgb/grain.py
Original file line number Diff line number Diff line change
Expand Up @@ -220,9 +220,7 @@ def build_grains(self, csl, direction, uc_a=1, uc_b=1):
uc_b (int): Number of unit cell of grain B. Default to 1.
Returns:
Grain objects for grain A and B, and CSL matrix. The CSL matrix
may be different from the input CSL matrix if the lattice system
of the grain is not orthogonal.
Grain objects for grain A and B.
"""
csl_t = csl.transpose()
# rotate along a longer axis between a and b
Expand All @@ -247,6 +245,7 @@ def build_grains(self, csl, direction, uc_a=1, uc_b=1):
csl = np.array([reduce_vector(i) for i in _csl])
grain_a = self.copy()
grain_a.make_supercell(csl)
print(csl)

# grain_a.make_supercell(get_sc_fromstruct(grain_a, min_length=min(grain_a.lattice.abc),
# force_diagonal=True))
Expand Down Expand Up @@ -274,7 +273,7 @@ def build_grains(self, csl, direction, uc_a=1, uc_b=1):

# grain_b.to(filename='POSCAR_b_1')
# exit()
return grain_a, grain_b, csl
return grain_a, grain_b

@classmethod
def stack_grains(cls, grain_a, grain_b, vacuum=0.0, gap=0.0, direction=2,
Expand Down

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