Utility functions/classes for the TheoCheM programs
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
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 of TCutility is hosted at https://theochem-vu.github.io/TCutility/ (work in progress)
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.