As part of NIST's response to the Materials Genome Initiative (MGI), this project addresses the need for automation for the assembly and distribution of parallel simulation tasks.
In computational materials science, many problems require the execution of numerous parallel simulation tasks on High Performance Computing (HPC) resources. Often a single published data point is the result of several parallel tasks executed in a specific sequence. Despite the continual improvement of computational capability, parallel simulation tasks are generally prepared, executed, and analyzed in a non-automated way via the command line and a job scheduler. If the cost savings and time reduction goals of the MGI are to be realized, automation is critical.
IPython has limitations and may not be a replacement for a traditional workflow management system in certain circumstances. Therefore, we continue to investigate scientific workflow tools that allow for the assembly and distribution of parallel simulation tasks.
Using IPython, complete automation for the following simulations: