Cannot read 'structure' of the figshare training data

[funihang]

Hello, I am trying to use your training data from figshare, and I use your code to read it.

import pickle

with open('block_0.p', 'rb') as f:

    data = pickle.load(f)

with open('block_1.p', 'rb') as f:

    data.update(pickle.load(f))

But when I get the data dict and want to get access to the structure (like using data['mp-770840']['structure']), it reports the error:

File ~/mambaforge/lib/python3.10/site-packages/pymatgen/core/structure.py:2244, in IStructure.__repr__(self)
   2243 def __repr__(self):
-> 2244     outs = ["Structure Summary", repr(self.lattice)]
   2245     if self._charge:
   2246         if self._charge >= 0:

File ~/mambaforge/lib/python3.10/site-packages/pymatgen/core/lattice.py:940, in Lattice.__repr__(self)
    931 def __repr__(self):
    932     outs = [
    933         "Lattice",
    934         "    abc : " + " ".join(map(repr, self.lengths)),
    935         " angles : " + " ".join(map(repr, self.angles)),
    936         " volume : " + repr(self.volume),
    937         "      A : " + " ".join(map(repr, self._matrix[0])),
    938         "      B : " + " ".join(map(repr, self._matrix[1])),
    939         "      C : " + " ".join(map(repr, self._matrix[2])),
--> 940         "    pbc : " + " ".join(map(repr, self._pbc)),
    941     ]
    942     return "\n".join(outs)

AttributeError: 'Lattice' object has no attribute '_pbc'

The version of my pymatgen is 2023.1.9.

Could you help me to solve this problem? Thanks.

[JiQi535]

@funihang Would you use older versions of pymatgen, i.e., earlier than to overcome this issue? The _pbc attribute is added into Lattice from version 2022.7.8. Any earlier versions of pymatgen will work, for example, v2022.5.26. The exact reason of the issue is discussed in this post.

[funihang]

I try v2022.5.26, and it works. Thank you so much.