SMTG-Bham / ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions
https://shakenbreak.readthedocs.io
MIT License
84 stars 18 forks source link

Feature request: lift the lower-bound version pin on spglib #72

Closed Andrew-S-Rosen closed 6 months ago

Andrew-S-Rosen commented 6 months ago

Right now, I can't install the most recent versions of doped and phonopy due to an incompatibility with spglib:

pip install doped==2.4.2 phonopy==2.33.1
ERROR: Cannot install doped==2.4.2 and phonopy==2.23.1 because these package versions have conflicting dependencies.

The conflict is caused by:
    doped 2.4.2 depends on spglib<=2.0.2
    phonopy 2.23.1 depends on spglib>=2.3

To fix this you could try to:
1. loosen the range of package versions you've specified
2. remove package versions to allow pip attempt to solve the dependency conflict

Any chance we can lift the lower-bound spglib on doped? I got this error when trying to install shakenbreak==3.3.3 and phonopy==2.33.1, which then downgraded doped to such a degree that much of my code was not working anymore.

Andrew-S-Rosen commented 6 months ago

Oops wrong repo!