use nwchem as a library (plans)

Clicked A Few Times

8:12:00 AM PDT - Fri, Oct 7th 2016
Dear all, as title suggest, I would like to ask about if there are plans for such a feature. The thing is, that i'm working on a QM/MM package and such a feature (together/or with supporting communication with MPI_COMM_SPAWN or accepting mpi communicator passed by parent application) would be of great help. Also, if not, could you maybe point out the difficulties of these things? btw, this is not only the case of nwchem. Actually, I found only 1 program that supports these features - LAMMPS - which is classical MM code. thank you

Gets Around

1:48:22 PM PDT - Fri, May 19th 2017
Caling nwchem with a mpi communicator won't work for the parts of nwchem written on top of global arrays. My suggestion is to develop a simple interface using a scripting language like python. This isn't the fastest, but it's probably not realistic to do direct dynamics efficiently except for really small systems or the plane-wave code, so the interface time probably won't matter.