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fix workflow
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tests/test_SO3.py

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -28,7 +28,7 @@ def get_perturbed_xtal(struc, p0, p1, eps):
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p_struc.set_positions(pos)
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return p_struc
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31-
def test_dPdR_xtal(xtal, nmax, lmax, rc, eps):
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def get_dPdR_xtal(xtal, nmax, lmax, rc, eps):
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p0 = SO3(nmax=nmax, lmax=lmax, rcut=rc).calculate(xtal, derivative=True)
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shp = p0['x'].shape
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array1 = p0['dxdr']
@@ -82,12 +82,12 @@ class TestXtal(unittest.TestCase):
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def test_dPdR_diamond(self):
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c = pyxtal()
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c.from_prototype('diamond')
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test_dPdR_xtal(c.to_ase(), nmax, lmax, rc, eps)
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get_dPdR_xtal(c.to_ase(), nmax, lmax, rc, eps)
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def test_dPdR_graphite(self):
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c = pyxtal()
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c.from_prototype('graphite')
90-
test_dPdR_xtal(c.to_ase(), nmax, lmax, rc, eps)
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get_dPdR_xtal(c.to_ase(), nmax, lmax, rc, eps)
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if __name__ == "__main__":

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