Metadata-Version: 2.1
Name: TCutility
Version: 0.8.2
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
License: MIT
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: gitpython
Requires-Dist: numpy>=1.20.0
Requires-Dist: matplotlib>=3.4.0
Requires-Dist: attrs>=21.2.0
Requires-Dist: docx>=0.2.4
Requires-Dist: htmldocx>=0.0.6
Requires-Dist: plams
Requires-Dist: scipy>=1.8
Requires-Dist: dictfunc
Requires-Dist: pytest>=7.4.4
Requires-Dist: openpyxl>=3.1.2
Requires-Dist: pandas>=1.3.0

# TCutility

[![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) [![Publishing to PyPI](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml/badge.svg?branch=main)](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml)

[![TCutility version](https://badge.fury.io/py/TCutility.svg)](https://pypi.org/project/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:

```python
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.
