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Added a check
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Modules/SchaMinimizer.py

Lines changed: 3 additions & 0 deletions
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@@ -898,6 +898,9 @@ def init(self, verbosity = False, delete_previous_data = True):
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delete_previous_data : bool
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If true, it will clean previous minimizations from the free energies, gradients...
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"""
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if (not self.minim_dyn) and (not self.minim_struct):
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raise ValueError("Error, either one of minim_dyn or minim_struct should be True.")
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# Check the ensemble size
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if not self.ensemble.structures:

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