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Added the fallback on save_enhanced_xyz
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Modules/Ensemble.py

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@@ -956,6 +956,9 @@ def save_extxyz(self, filename, append_mode = True):
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ASE extxyz format is used for build the training set for the nequip and allegro neural network potentials.
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Note, this is the same as save_enhanced_xyz, but it uses ASE builtin function.
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If ase is not found, it will use the save_enhanced_xyz function.
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Parameters
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----------
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filename : str
@@ -965,6 +968,7 @@ def save_extxyz(self, filename, append_mode = True):
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"""
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if not __ASE__:
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self.save_enhanced_xyz(filename, append_mode = append_mode)
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raise ImportError("Error, this function requires ASE installed")
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