https://github.com/noegroup/dlqmc-project

https://github.com/noegroup/dlqmc-project

Last synced: 11 days ago
JSON representation

• Host: GitHub
• URL: https://github.com/noegroup/dlqmc-project
• Owner: noegroup
• License: mit
• Archived: true
• Created: 2019-04-30T08:13:18.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2021-08-10T07:08:29.000Z (over 3 years ago)
• Last Synced: 2024-08-01T16:46:46.114Z (3 months ago)
• Language: Jupyter Notebook
• Homepage:
• Size: 62 MB
• Stars: 4
• Watchers: 3
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

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

## Prerequisites

- Python requirements are managed with [Poetry](https://poetry.eustace.io) and specified in the `pyproject.toml` and `poetry.lock` files.

- Data files in `data/raw/` available at DOI:[10.6084/m9.figshare.12720569](https://doi.org/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](https://github.com/deepqmc/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).