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correct the test suit of PWMAT-MOVEMENT
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lines changed

2 files changed

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tests/pwmat/ref_force

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@@ -1,5 +1,5 @@
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0.046108800185045 -0.541030624050995 -0.582488361151274
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-0.557355742114270 -0.117761039586375 -0.114745145937041
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0.336673769321572 0.649100915564952 0.057748752039102
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-0.123335960183960 0.122383035499940 -0.332495374793973
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0.301171890086218 -0.108713996525315 0.974385263713461
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-0.046108800185045 0.541030624050995 0.582488361151274
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0.557355742114270 0.117761039586375 0.114745145937041
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-0.336673769321572 -0.649100915564952 -0.057748752039102
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0.123335960183960 -0.122383035499940 0.332495374793973
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-0.301171890086218 0.108713996525315 -0.974385263713461

tests/test_pwmat_movement.py

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@@ -48,7 +48,7 @@ def test_force(self) :
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fp.close()
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def test_energy(self) :
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ref_energy = -0.2193369388E+03
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ref_energy = -0.2196929065E+03
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self.assertEqual(self.system.data['energies'][0], ref_energy)
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