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Fixed the error on the forces computed
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Modules/Ensemble.py

Lines changed: 4 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -836,6 +836,10 @@ def load_bin(self, data_dir, population_id = 1, avoid_loading_dyn = False):
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# Setup the initial weights
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self.rho = np.ones(self.N, dtype = np.float64)
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# Setup that both forces and stresses are not computed
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self.stress_computed = np.ones(self.N, dtype = bool)
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self.force_computed = np.ones(self.N, dtype = bool)
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def init_from_structures(self, structures):

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