Introduction

Welcome to the AiiDA <https://www.aiida.net>_ ChemShell plugin documentation. This plugin provides an AiiDA workflow plugin for the ChemShell multiscale computational chemistry package developed at STFC.

Quick Start

This plugin shoul be installed alongside the AiiDA.core package, typically using pip python package manager.

cd aiida_chemshell
pip install .

Requirements

To use this plugin a configured AiiDA profile and computer are required, as well as a compiled ChemShell executable. For more information on how to set up AiiDA refer to the AiiDA documentation.

Setup

To configure the ChemShell plugin you will need to create a new AiiDA code object. The following is an example of a basis YAML configuration file for a ChemShell code:

label: chemshell
description: ChemShell
computer: localhost
filepath_executable: chemsh.x
default_calc_job_plugin: chemshell
use_double_quotes: false
with_mpi: true
prepend_text: ""
append_text: ""

Write this to a file names chemshell.yml ensuring the value for computer matches the label of your computer configured in the previous step. The code can then be configured by running:

verdi code create core.code.installed --config chemshell.yml -n

If successful, this will create a new AiiDA code with the label chemshell which can then be used to run ChemShell calculations within the AiiDA framework.