Interfacing crank with torsionfit about crank-legacy HOT 4 OPEN

Short answer, DihedralScanner is the package that took the high-level idea from crank, but completely refactored 😄 So I would think of it as a newer version of crank, rather than part of crank.

from crank-legacy.

For simplicity, shall we just make this into the new release of crank, after making sure it is ready to replace the original package?

from crank-legacy.

For simplicity, shall we just make this into the new release of crank, after making sure it is ready to replace the original package?

If it does the same thing, but better, I think that makes sense.

Would it be possible to make DihedralScanner installable (add setup.py or a conda-recipe)?

from crank-legacy.

If it does the same thing, but better, I think that makes sense.

That's the intention. :) Supporting 1D and 3+D scans is a major new feature, and we will make sure the results are consistent with the original version.

Would it be possible to make DihedralScanner installable (add setup.py or a conda-recipe)?

Yes, I think so.

from crank-legacy.