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

How to Run in Mac

For Backend (directory: Backend): python3 -m venv venv source venv/bin/activate pip install -r requirements.txt

(Change directory to src): python3 app.py

For Frontend (directory: client-app): npm install npm start