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
Project description
TCutility
Utility functions/classes for the TheoCheM programs
Installation
The easiest way is installing this python package via pip (not yet working since it is not published on PyPI):
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
Project details
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