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lab-cosmo / equisolve

A ML toolkit package utilizing the metatensor data format to build models for the prediction of equivariant properties and gradients.
https://lab-cosmo.github.io/equisolve/latest/
BSD 3-Clause "New" or "Revised" License
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Should ASE be a core dependency? #29

Open jwa7 opened 1 year ago

jwa7 commented 1 year ago

In equisolve/utils/convert.py, ase is used in the ase_to_tensormap() fxn. If not already installed, a ModuleNotFoundError is raised. Should ASE be a core dependency?

Luthaf commented 1 year ago

I don't think it should be, equisolve does not need ase to work. But the ase import should be guarded when defining the ase_to_tensormap function (if ase is not available, this function will never be used anyway) to make sure one can use equisolve without ase

agoscinski commented 1 year ago

We just do it like in chemiscope and make a HAS_ASE flag, as we also will do it with for torch