pychum Documentation

Author:

Rohit Goswami

1 Ecosystem Overview

pychum is a key library within the rgpycrumbs ecosystem, focusing on generating high-quality input files for simulation engines.

2 Introduction

pychum is a collection of input file generators for various computational chemistry engines.

3 CLI Reference

The primary interface for pychum is its command-line interface.

3.1 ORCA

Generates ORCA input files from TOML configurations.

pychum orca --help

3.2 NWChem

Generates NWChem input files, specifically for use with eOn’s SocketNWChemPot.

pychum nwchem --help

4 Engine Details

4.1 ORCA

Details about ORCA input generation.

4.2 NWChem

Details about NWChem input generation.