Distributed computing workflow for generation and analysis of large scale molecular datasets obtained running multi-source multi-fidelity quantum chemical calculations of ground-state and excited-state properties
Code for UV spectrum analysis. Needs to be optimized to 1) read dataset from its tar files instead of the original directory on the file system, and 2) root process must read directly directly from other processes using mpi communication instead of using pickle to write and read back data.
Code for UV spectrum analysis. Needs to be optimized to 1) read dataset from its tar files instead of the original directory on the file system, and 2) root process must read directly directly from other processes using mpi communication instead of using pickle to write and read back data.