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Update system.py
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dpdata/system.py

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@@ -284,6 +284,7 @@ def sub_system(self, f_idx) :
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tmp.data[ii] = self.data[ii]
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tmp.data['cells'] = self.data['cells'][f_idx].reshape(-1, 3, 3)
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tmp.data['coords'] = self.data['coords'][f_idx].reshape(-1, self.data['coords'].shape[1], 3)
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tmp.data['nopbc'] = self.nopbc
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return tmp
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@@ -1027,6 +1028,7 @@ def from_gaussian_log(self, file_name, md=False):
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self.data = dpdata.gaussian.log.to_system_data(file_name, md=md)
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except AssertionError:
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self.data['energies'], self.data['forces']= [], []
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self.data['nopbc'] = True
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def from_cp2k_output(self, file_name) :

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