mdse.rm

MDSE Run Management Package.

This package contains modules for managing and orchestrating simulation runs and interacting with databases.

• runmanager: Provides the RunManager class for executing lists of simulations, with support for MPI distribution.

• dbmanager: Provides the DBManager class for writing and reading simulation results to and from a MongoDB database in an OPTIMADE-compliant format.

Modules

dbmanager	Manages interactions with a MongoDB database for MDSE simulation results.
runmanager	Orchestrates the execution of multiple molecular dynamics simulations.