Skip to content

Latest commit

 

History

History
28 lines (16 loc) · 1.62 KB

README.md

File metadata and controls

28 lines (16 loc) · 1.62 KB
Raw

Electronic Structure Parser

Electronic structure parser was previously referred to as Orca Data Converter (or Orca Converter).

Purpose

Orca Data Converter is a open-source quantum chemistry software package that can simulate molecular properties using quantum mechanical calculations. It is a web application that allows users to select their desired text file containing information regarding quantum chemistry software data. Then select the required fields from a multi select dropdown that is provided on UI. After conversion, user can download the file in .docx format, which contains the desired output. By using Orca Data Converter, researchers can easily share data with collaborators who use different quantum chemistry software.

Project Architecture

image

Getting Started

To run the code using one command with Docker Compose, please follow the below instructions:

  1. Install Docker on your computer if you do not have one (https://www.docker.com/get-started/)

  2. Open the Docker app to start the docker engine (if you are on windows, open services.msc using run command and make sure the docker desktop service is running)

  3. Open terminal or shell and run the below command in the the cloned repository
    docker-compose up

  4. This will start your web application in http://localhost:3000

Contributing

To get started contributing to the project, see the contributing guide. This document also includes guidelines for reporting bugs and proposing new features.