Upgrading pymatgen to 2024.9.17.1 gives error for pyEQL

[abhardwaj73]

When using pip install pymatgen -U to upgrade pymatgen, it provides the following error related to pyEQL

ERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts.
pyeql 1.1.6 requires pymatgen==2024.5.1, but you have pymatgen 2024.9.17.1 which is incompatible.

[abhardwaj73]

@rkingsbury Is it because the default pyEQL version for pymatgen is still 1.1.6? If so, it must be updated as pymatgen underwent major bugfixes.

[rkingsbury]

Is it because the default pyEQL version for pymatgen is still 1.1.6?

Not quite. You have pyEQL 1.1.6 installed (try pip freeze | grep pyEQL to see), and it was pinned to pymatgen==2024.5.1 to avoid formula parsing bugs in later versions, but then you updated pymatgen. pip will still allow you to do this, it's just warning you that this does break some of the dependency constraints specified in pyEQL.

Upgrading pyEQL to the latest should resolve this, because thanks to your PR #188 , we have removed the pin to a specific pymatgen version

[rkingsbury]

Please close if the above makes sense and resolves your concern.

[abhardwaj73]

Ah thanks. First updating pyEQL = 1.2.0 and then upgrading pymatgen doesn't have any errors.

[abhardwaj73]

Updating pyEQL = 1.2.0 and then upgrading pymatgen resolves the issue.