============== pyssian

.. image:: https://zenodo.org/badge/333841133.svg :target: https://zenodo.org/badge/latestdoi/333841133

A python interface to Gaussian i/o files

.. project-description-start

This project contains an object oriented library for parsing Gaussian io files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

.. setup-instructions

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: numpy

Installing pyssian ..................

Installing from PyPI: +++++++++++++++++++++

.. code:: shell-session

$ python -m pip install pyssian

Installing from source: +++++++++++++++++++++++

Check your python version:

.. code:: shell-session

$ python --version

If the version is not one of the required substitute in the following commands "python" by the path to the python with the appropiate version. Some systems do not have the python symlink but come with the python3 symlink.

If working within a virtual environment with the appropiate python version, the installation should proceed as normal using "python".

Get the source code either git or download and unpack it into "pyssian" (Currently you need the developer permission to access the code)

.. code:: shell-session

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

Now install pyssian

.. code:: shell-session

$ python -m pip install pyssian

Installing with the -e option before pyssian will make that all the changes in the source file will be effective without havin to reinstall

Or if you prefer you can download the source code in a compressed folder and install directly:

.. code:: shell-session

$ python -m pip install pyssian.tar.gz

Installing the dependencies ...........................

python3.7 installation in Ubuntu 18.04 LTS

.. code:: shell-session

$ sudo apt-get update $ sudo apt-get install python3.7 python3.7-dev

If for any reason it is not reachable:

.. code:: shell-session

$ sudo add-apt-repository ppa:deadsnakes/ppa $ sudo apt-get update $ sudo apt-get install python3.7 python3.7-dev

Now you can skip this if you don't want to set up a virtual environment (Remember to change NewFolder for the actual path of the directory where you want the virtual environment)

.. code:: shell-session

$ sudo apt-get install python3.7-venv $ python3.7 -m venv NewFolder $ source NewFolder/bin/activate

Now we install the python default installer pip

.. code:: shell-session

$ python -m pip install pip $ python -m pip install --upgrade pip $ python -m pip install setuptools $ python -m pip install numpy

If it proceeded without any errors (pip and setuptools should already be installed)

Running the tests

To run the tests run the following command (after installing pyssian):

.. code:: shell-session

$ python -m unittest -v pyssian.tests

Building the docs

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

.. code:: shell-session

$ 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

.. project-author-license

Authors

• Raúl Pérez-Soto - rperezsoto
• Maria Besora - MaBeBo
• Feliu Maseras - maserasgroup

License

pyssian is freely available under an MIT