Quacc Tests

This repository contains wrapper scripts for running transition state and IRC (Intrinsic Reaction Coordinate) calculations using Sella and IRC ASE optimizers for the Sella package.

Overview

• nn_sella_quacc.py: Wrapper script for NewtonNet-based optimizations.
• dft_sella_quacc.py: Wrapper script for DFT (Density Functional Theory) method, specifically using the wb97x/6-31G* level of theory.

Input Configuration

The inputs directory includes two configuration files:

• config43.toml: Input configuration for NewtonNet-based optimizations.
• config44.toml: Input configuration for DFT calculations.

Running Locally

While these scripts may require significant setup for execution on a supercomputer and storing results in a database, the run_locally function within these scripts enables running without a major time investment for new users.

Usage

To run the scripts locally, simply execute the desired script, e.g.,

python nn_sella_quacc.py

Note

For detailed information on setup and configuration, please refer to the following:

1. Sella Package:

   • GitHub Repository
   • Documentation

2. NewtonNet:

   • GitHub Repository

3. QuAcc Recipes for NewtonNet and QChem:

   • GitHub Repository
   • Documentation

4. Corresponding Paper Authors:

   • Feel free to reach out to them (including me) for assistance.