TCutility 0.14.3

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 and recommended installation method is via pip:

python -m pip install tcutility

To update the package, please run:

python -m pip install --upgrade tcutility

Manual Installation

The following is for people who would like to install the repository themselves. For example, to edit and/or contribute code to the project.

First clone this repository:

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

Then move into the new directory and install the package:

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

To get new updates, simply run:

git pull

Documentation

Documentation of TCutility is hosted at https://theochem-vu.github.io/TCutility/ (work in progress)

Usage

List of available utilities and their usage:

• tcutility.results | Read information from AMS calculations such as timings, settings, results, etc. from files in the calculation directory. Currently supports the ADF and DFTB engines.
• tcutility.molecule | Read and write rich xyz files. These are used to conveniently supply extra information with your xyz files, for example to let a program know what calculations to perform, or to include properties such as charge and spin-polarization.
• tcutility.analysis | Useful functions that are used for further analysis of calculation results. Currently includes vibrational mode checking to obtain or verify the reaction coordinate of an imaginary mode.