Metadata-Version: 2.1
Name: TCutility
Version: 0.0.1
Summary: 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
Author-email: SiebeLeDe <s.j.lekanne.deprez@vu.nl>, Yuman Hordijk <y.hordijk@vu.nl>
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE

[![Documentation](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml) [![Testing](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml)

# 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
