TCutility 0.2.3

Utility package for working with AMS/ADF within the Theoretical Chemistry group at the Vrije Universiteit Amsterdam (TheoCheM). Makes use of plams - a package developed by SCM

TCutility

Utility functions/classes for the TheoCheM programs

Installation

The easiest way is installing this python package via pip: python -m pip install TCutility

It is also possible to install in locally by first cloning this repository in your terminal:

git clone https://github.com/TheoChem-VU/TCutility.git

and then moving into the new directory and installing the package:

cd TCutility
python -m pip install --upgrade build 
python -m build 
python -m pip install -e .

Documentation

Documentation can be found here https://theochem-vu.github.io/TCutility/ (work in progress)

Usage

List of available utilities and their usage:

• TCutility.rkf | Read information from AMS calculations such as timings, settings, etc. from files in the calculation directory. Currently supports the ADF and DFTB engines

Examples