Turbomole support about qcengine HOT 3 CLOSED

TURBOMOLE integration would be fantastic and something that has been asked after before.

A minimal viable block for a compute is a SCF energy/gradient return. This would satisfy the geomeTRIC requirements as well. A lot of the technology behind your wrapper can be reused I believe. The first step would be to join Slack (on the README of this repo) so that we can chat a bit about possible solutions and integrations. If TURBOMOLE does not support some sort of binary output it would like be the case that the wrapper would look similar to NWChem.

Overall QCEngine would like to support projects like pysisyphus so that everyone does not have to rewrite these wrappers. We look forward to working with you on this.

from qcengine.

@eljost: great that you are happy to do this. I think a wrapper for define would be a good idea, as long as examples of "typical" use cases are given. One more thing: pysiphus is released under GPL, would you be happy to release the code under a more permissive license?

from qcengine.

@mkrompiec I believe the Turbomole wrapper is now in here under BSD-3C.

Thanks again @eljost for this! We look forward to running Turbomole :)

from qcengine.