Of the original 140+ systems, two are included (randomly chosen) as OUTCAR files.
The code used for parsing the systems and sequentially adding them to a MultiSystem is given in the jupyter notebook.
The following error is given when the code is run:
---------------------------------------------------------------------------
IndexError Traceback (most recent call last)
Input In [1], in <module>
14 print(f)
15 if len(ls)>0:
---> 16 ms.append(ls)
18 ms.to_deepmd_raw('deepmd')
19 ms.to_deepmd_npy('deepmd')
File ~/.conda/envs/MLP/lib/python3.10/site-packages/dpdata/system.py:1158, in MultiSystems.append(self, *systems)
1156 for system in systems:
1157 if isinstance(system, System):
-> 1158 self.__append(system)
1159 elif isinstance(system, MultiSystems):
1160 for sys in system:
File ~/.conda/envs/MLP/lib/python3.10/site-packages/dpdata/system.py:1168, in MultiSystems.__append(self, system)
1166 if not system.formula:
1167 return
-> 1168 self.check_atom_names(system)
1169 formula = system.formula
1170 if formula in self.systems:
File ~/.conda/envs/MLP/lib/python3.10/site-packages/dpdata/system.py:1196, in MultiSystems.check_atom_names(self, system)
1193 if len(new_in_self):
1194 # Previous atom_name not in this system
1195 system.add_atom_names(new_in_self)
-> 1196 system.sort_atom_names(type_map=self.atom_names)
File ~/.conda/envs/MLP/lib/python3.10/site-packages/dpdata/system.py:357, in System.sort_atom_names(self, type_map)
352 self.add_atom_names(new_atoms)
353 # index that will sort an array by type_map
354 # a[as[a]] == b[as[b]] as == argsort
355 # as[as[b]] == as^{-1}[b]
356 # a[as[a][as[as[b]]]] = b[as[b][as^{-1}[b]]] = b[id]
--> 357 idx = np.argsort(self.data['atom_names'])[np.argsort(np.argsort(type_map))]
358 else:
359 # index that will sort an array by alphabetical order
360 idx = np.argsort(self.data['atom_names'])
IndexError: index 5 is out of bounds for axis 0 with size 5