This started out as a uick layer between python and entos for running DMC
It's grown a bit...
##Idea
We provide a containerized environment in which to run DMC with the potential of your choice with whatever little bells and whistles your little heart desires.
##Interface
Since this is happening inside a container, we provide a command-line interface to the packages inside. This looks like:
[rynlib] group command [args]
where we have these groups and commands
dmc -- anything involved in running the DMC itself, not in making the potential work
list: lists the set of known DMC simulations
status NAME: returns the status of the DMC simulation (timestep, number of walkers/wavefunctions, etc.)
set-config CONFIG: sets the config file for a simulation
add NAME CONFIG: adds a simulation with the tag NAME to the set of known simulations and uses the file CONFIG
run NAME: runs the simulation with the tag NAME
restart NAME: removes any existing simulation data and restart the simulation with the tag NAME
remove NAME: removes the simulation NAME
pot -- anything involved in configuring a potential for use in the DMC
list: lists the set of known compiled potentials
call NAME COORDS: calls the potential NAME on the coordinates file COORDS
add NAME CONFIG SRC: adds a potential NAME to the set of known potentials using the file CONFIG and the source SRC
compile NAME: attempts to compile the potential NAME if it had not already been
remove NAME: removes the potential NAME
##Data & Optimizations
Getting data in/out of the container is still a work in progress. The best way to mount a volume and work with this is still TBD.
The MPI hook-in is also still a work in progress, but should be resolvable in the near future.