Common issue accompanying these sub-issues:
Suggested action:
@mondracek - before you will try to go deeply into writing your own reading procedure. ASE.IO has its reading procedure for cube and xsf together with the data. As our Choire is not anymore agains ASE as such, maybe it is worth of trying. The only thing that would be missing in that context is POTCAR/CHGCAR or AEC?CAR reader. Which is not even in ASE. If we would think about using ASE, then it would make sense to actually write it to ASE (I can handle the communication if necessary).
Common issue accompanying these sub-issues:
Suggested action:
@mondracek - before you will try to go deeply into writing your own reading procedure. ASE.IO has its reading procedure for cube and xsf together with the data. As our Choire is not anymore agains ASE as such, maybe it is worth of trying. The only thing that would be missing in that context is POTCAR/CHGCAR or AEC?CAR reader. Which is not even in ASE. If we would think about using ASE, then it would make sense to actually write it to ASE (I can handle the communication if necessary).