AmpOpt

Contents

• AmpOpt
  • Contents
  • Introduction
  • Structure
  • Installation
  • Usage

Introduction

Code for Hyperparameter Optimization project for "Big Data & Quantum Mechanics" (Andrew Medford).

Structure

• jobs contains .pbs files defining jobs to run on PACE
• src/ampopt contains code for preprocessing, running hyperparameter optimization jobs, and analyzing results
• src/ampopt_cli exposes the functionality of ampopt via a CLI
• data contains the source .traj files, as well as the preprocessed .lmdb files (once ampopt preprocess has been run).
• env_gpu.yml and env_cpu.yml contain dependencies for machines with and without (respectively) GPU.
• setup-session.sh is a convenience script for PACE jobs
• setup.py defines how ampopt Python package and command are installed.

Installation

For setup and installation instructions, please refer to SETUP.md.

Usage

For notebook tutorials, see:

• Tutorial PACE
• Tutorial Non-PACE

For more comprehensive (but drier) instructions, please refer to USAGE.md.

Finally, for full explanation of all options, see ampopt --help or ampopt <command> --help.