pyssianutils 1.0.0

A CLI with utils for everyday tasks in CompChem developed with pyssian

This project is a repository of command-line tools developed using pyssian to facilitate the everyday tasks of a computational chemist using Gaussian. From generating slurm scripts to run all calculations in a certain folder to more sofisticated ways of generating and running gaussian input files, extracting information from the calculations or even plotting that information.

How to cite

If you consider that either pyssian-utils or the pyssian library provided enough support to your research that it deserves to cited please do cite the pyssian library using the DOI at the following address:

Getting Started

These instructions will get you a copy of the project up and running on your local machine.

Prerequisites

• python >= 3.8 (Developed with python 3.12)

• python library: setuptools

• python library: pathlib

• python library: numpy

• python library: pyssian >= 1.1.0

• python library: matplotlib (optional)

• python library: plotly (optional)

Installing pyssian-utils

Basic installation

$ python -m pip install pyssianutils

Or to ensure that the dependencies for plotting are included:

$ python -m pip install pyssianutils[plotting]

Since pyssianutils>=1.0.0, to allow the user to customize pyssianutils to their preferences we have added a prerequisite step between installation and using pyssianutils. We need to initialize pyssianutils for the user:

$ pyssianutils init

Installation from source

Get the source code either git or download and unpack it into “pyssian-utils”

$ git clone https://github.com/maserasgroup-repo/pyssian-utils.git pyssian-utils/

Now proceed to install it

$ python -m pip install ./pyssian-utils

Or to ensure that the dependencies required for plotting are included

$ python -m pip install ./pyssian-utils[plotting]

Finally we ensure that pyssianutils is initialized:

$ pyssianutils init

Uninstalling pyssianutils

Important

Since pyssianutils>=1.0.0, to ensure a complete removal of all pyssianutils files we need to run the ‘clean’ command before using pip to uninstall it. If we do not do it some configuration files will remain in the users app directory.

$ pyssianutils clean
$ python -m pip uninstall pyssianutils

Developed with

• python 3.12

• Ubuntu 22.04 LTS

Authors

• Raúl Pérez-Soto - [rperezsoto](https://github.com/rperezsoto)

• Maria Besora - [MaBeBo](https://github.com/MaBeBo)

• Feliu Maseras - [maserasgroup](https://github.com/maserasgroup)

License

pyssianutils is freely available under an [MIT](https://opensource.org/licenses/MIT)