materials-science

Per SVK's suggestion, it is worth exploring if one can use an autoencoder (regular or variational) instead of PCA for the sliding-window-based image denoising originally written by @ramav87 .

@saimani5 @markpoxley will you be interested in exploring it?

In the file defining the Alkene functional group (stk.molecular.functional_groups.alkene.py), lines 103 and 116 return self.atom1 and self.atom2.
atom1 and atom2 do not exist.
Should be return self._atom1 and return self._atom2.

This issue is not picked up with the current tests so suggests a need to see if each atom can be retrieved successfully ( get_carbon1 etc.) for each fu

Summary of discussion with @utf and @scanlond based on user feedback.

• Users can get confusing/incorrect results when using kgen with a non-primitive POSCAR
• kgen warns that results may be incorrect and writes a POSCAR_prim file along with a KPOINTS which corresponds to that primitive/standard cell setting.
• If the user ignores this warning and uses their current POSCAR with this

As of now, users do not have the freedom to pass hyperparameters during the run.