Container image for autocas use?

[leforesb]

Hi team!

We are currently trying to set up autocas together with openmolcas, for a project where we'd like to get a consistent active space along reaction coordinated where bond are being broken..etc. However we are struggling a lot to get everything set up and working correctly.

Hence the question, does a container exist with a fully functional autocas/QCMaquis/OpenMolcas environment with suitable parallelization? Whether Docker or Singularity/Apptainer or else...

Perhaps I do not realize how much work that would entail, and if so, feel free to disregard this post.

Have a great day!