.zip()methods to a
lumolcommand expects an input
.rsfiles in the examples folder show how to use lumol as a library. You don't need an input file there if you specify everything within the source files.
cargocommand above does that for you. Let me know if that works!
Hello @amartyabose, and thanks a lot for the kind words! I don't have a lot of time to allocate to this package these days since I changed research group and somehow topic, but path integral MD would be a good way for me to bring it back. I'm currently working in one of the group maintaining i-PI, which is another tool for path integral MD.
I'm happy to discuss how to best implement this, maybe the best place is to create a new Github issue? I did not know there was a possibility to do path integral Monte Carlo, do you have some intro paper/review I could read on that?