Metadata-Version: 2.1
Name: TCutility
Version: 0.6.0
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: TheoCheM group
Maintainer: TheoCheM group
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE

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# 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```

<details>
<summary><h4>Manual Installation</h4></summary>
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 ```

</details>

# 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.

