[Bug]: import error after update (No module named 'pymatgen.analysis.gb')

[maurov]

Code snippet

import crystal_toolkit

What happened?

Hello, I did an update of my installation on an Ubuntu 24.04 machine and crystal toolkit does not import anymore (full error trace at the end).

Here the versions:

• crystal_toolkit : 2025.7.31
• pymatgen : 2025.6.14
• crystaltoolkit-extension : 0.6.0
• jupyterlab : 3.6.8

It seems that pymatgen.analysis.gb is not found. Should I use a different version of pymatgen?

Thanks

Version

v2025.7.31

Which OS?

• MacOS
• Windows
• Linux

Log output

Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/home/esrf/rovezzi/local/miniforge/envs/famewoks/lib/python3.12/site-packages/crystal_toolkit/__init__.py", line 9, in <module>
    from crystal_toolkit.core.jupyter import patch_msonable
  File "/home/esrf/rovezzi/local/miniforge/envs/famewoks/lib/python3.12/site-packages/crystal_toolkit/core/jupyter.py", line 14, in <module>
    from crystal_toolkit.components.structure import StructureMoleculeComponent
  File "/home/esrf/rovezzi/local/miniforge/envs/famewoks/lib/python3.12/site-packages/crystal_toolkit/components/__init__.py", line 20, in <module>
    from crystal_toolkit.components.search import SearchComponent
  File "/home/esrf/rovezzi/local/miniforge/envs/famewoks/lib/python3.12/site-packages/crystal_toolkit/components/search.py", line 11, in <module>
    from mp_api.client import MPRester, MPRestError
  File "/home/esrf/rovezzi/local/miniforge/envs/famewoks/lib/python3.12/site-packages/mp_api/client/__init__.py", line 8, in <module>
    from .mprester import MPRester
  File "/home/esrf/rovezzi/local/miniforge/envs/famewoks/lib/python3.12/site-packages/mp_api/client/mprester.py", line 31, in <module>
    from mp_api.client.routes.materials import (
  File "/home/esrf/rovezzi/local/miniforge/envs/famewoks/lib/python3.12/site-packages/mp_api/client/routes/materials/__init__.py", line 16, in <module>
    from .grain_boundaries import GrainBoundaryRester
  File "/home/esrf/rovezzi/local/miniforge/envs/famewoks/lib/python3.12/site-packages/mp_api/client/routes/materials/grain_boundaries.py", line 5, in <module>
    from emmet.core.grain_boundary import GBTypeEnum, GrainBoundaryDoc
  File "/home/esrf/rovezzi/local/miniforge/envs/famewoks/lib/python3.12/site-packages/emmet/core/grain_boundary.py", line 7, in <module>
    from pymatgen.analysis.gb.grain import GrainBoundary
ModuleNotFoundError: No module named 'pymatgen.analysis.gb'

[tschaume]

Which versions of mp-api and emmet-core are you using? Try upgrading them if they're not the latest ones.

[maurov]

@tschaume thanks for your quick help. Yes, you are right, upgrading mp-api == 0.45.8 and emmet-core == 0.84.9 fixes this.