This repository contains computational resources for the manuscript Deep neural network solution of the electronic Schrödinger equation.

Prerequisites

• Python requirements are managed with Poetry and specified in the pyproject.toml and poetry.lock files.
• Data files in data/raw/ available at DOI:10.6084/m9.figshare.12720569.

Installing

Install using Poetry.

git clone https://github.com/noegroup/dlqmc-project
cd dlqmc-project
poetry install

Usage

$ dlqmc prepare --help
Usage: dlqmc prepare [OPTIONS] PATH COMMAND [ARGS]...

Options:
  --help  Show this message and exit.

Commands:
  all-systems
  custom
  cyclobutadiene
  hyperparam-scan-co2
  sampling
  script

File organization

• src/dlqmc/: Python package dlqmc used in scripts and notebooks.
• scripts/: Python scripts for processing raw data in data/raw/ to data/final.
• data/extern/: Reference data extracted from external sources.
• data/final/: Processed data in csv format used to generate manuscript figures.
• notebooks/dl-qmc-figures.ipynb: Jupyter notebook for generating manuscript figures.
• extern/deepqmc/: Git submodule with the DeepQMC package.
• assets/: Figure fragments generated by external tools.
• Makefile: Helper for managing calculations on a cluster.
• pub/: Git submodule with the manuscript repository (not public).