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Fixed bug which prevents creating photon data with no atomic relax
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1 changed files with 3 additions and 2 deletions
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@ -784,8 +784,9 @@ class IncidentPhoton(EqualityMixin):
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sub_group = shell_group.create_group(key)
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# Write atomic relaxation
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if key in self.atomic_relaxation.subshells:
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self.atomic_relaxation.to_hdf5(sub_group, key)
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if self.atomic_relaxation is not None:
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if key in self.atomic_relaxation.subshells:
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self.atomic_relaxation.to_hdf5(sub_group, key)
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else:
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continue
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