pyssian-utils

A toolkit of scripts for usual computational tasks involving Gaussian

This project is a repository of command-line tools developed using pyssian to facilitate the everyday work. From generating bash scripts to run all calculations in a certain folder to more sofisticated ways of generating and running gaussian input files.

Getting Started

These instructions will get you a copy of the project up and running on your local machine for development and testing purposes. See deployment for notes on how to deploy the project on a live system.

Prerequisites

• python >= 3.6
• python library: setuptools
• python library: pathlib
• python library: numpy
• python library: pyssian >= 1.0.0
• python library: matplotlib (optional)

Installing pyssian-utils

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 install pyssian

$ cd pyssian-utils
$ python -m pip install .

Note

It is recommended to download the source code in case some modifications specific to your work environment are necessary. (i.e. modifying the default options to suit your needs, different queue system, different queues...)

Future installation (not yet available)

$ python -m pip install pyssianutils

Uninstalling pyssian-utils

$ cd pyssian-utils
$ python -m pip uninstall pyssianutils

Note

In case of using the -e flag for the installation remember to remove the .egg folder that is generated upon installation after running "pip uninstall pyssianutils" command.

Building the docs

To build the docs go to the docs folder where you have the source code then run:

$ cd sphinx/
$ python -m pip install -r requirements.txt
$ make html

Now if you go to the _docs/html folder you can open the index.html file in your folder and navigate through the documentation easily.

Developed with

• python 3.7
• Ubuntu 16.04 LTS, 18.04 LTS and 20.04 LTS

Additional features

The library comes with the following scripts with simple yet usefull utilities:

• pyssian-potential.py
• pyssian-thermo.py
• pyssian-submit.py
• pyssian-inputHT.py
• pyssian-asinput.py
• pyssian-tddft-cubes.py

Examples

Please open the Examples.rst in github to visualize the basic usage examples or read the documentation.

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)

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: