Quick Start

ChemTools is a package for interpreting the outputs of molecular quantum chemistry calculations.

To use ChemTools, you should first perform an electronic structure calculation on your system(s) of interest either by using HORTON or by using your preferred software package to generate an output file in a format that is supported by ChemTools. Currently supported data file formats are:

Todo

Table of data file formats supported or a link where this information is provided.

If, you wish to work through the examples in this tutorial, make sure that required packages are installed on your computer. Please see Installation for instructions.

How to use ChemTools?

ChemTools is a Python library for post-processing molecular quantum chemistry calculations. So, like any other library, it can be directly imported and used in Python scripts and codes. However, this requires knowledge of Python and programming. For users who are not familiar with programming or Python in particular, a set of built-in Python scripts are provided. These can be used on a command-line interface and controlled through command-line options and flags.

ChemTools as a Python Library

If you have programming experience, we strongly advice you to use ChemTools as an independent Python library. This provides full access to all features available in ChemTools, and facilitates implementing new functionality based on the existing tools.

The sample snippet below uses ChemTools as a library in a simple Python script. This can be used as a template for writing scripts to perform computations with ChemTools.

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#!/usr/bin/env python

# import ChemTools library
import chemtools

# print version of ChemTools library
print chemtools.__version__

Commonly the script is saved in a file with .py extension, line script.py, and run on the command line. It is more convenient to make the script executable (which only needs to be done once) before running it:

$ chmod +x script.py
$ ./script.py

Please see Tutorials to learn more about various functionality of ChemTools library and Examples Gallery for specific examples and scripts.

ChemTools as Python Scripts

The built-in scripts allow ChemTools to be run on the command-line, without any programming. requiring any programming. We have tried to make these scripts as versatile as possible, however, not every feature of ChemTools is accessible through scripts. These built-in scripts all have the chemtools-*.py filename format, and --help or -h flag can be used to learn the arguments required to perform the desired computations. For example:

$ chemtools-nci.py --help