Installation and Running

How to install SlowQaunt, and run the program.

Installation Ubuntu

This installation guide is made for Ubuntu.

Python 3.6 can be installed with conda running the following command lines:

wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh

Then run:

bash Miniconda3-latest-Linux-x86_64.sh

The python packages can now be installed by:

conda install numpy scipy numba cython

The gcc compiler can be installed by:

sudo apt-get install gcc

The SlowQuant program can be downloaded by:

git clone https://github.com/Melisius/SlowQuant.git

Inside the SlowQuant folder run:

python setup.py build_ext --inplace

To test the installation install pytest:

conda install pytest
pip install hypothesis

And then run:

pytest tests.py

All of the tests should succeed.

Installation Windows 10

For Windows 10, an Ubuntu can be installed following the guide in the following link:

https://www.howtogeek.com/249966/how-to-install-and-use-the-linux-bash-shell-on-windows-10/

Here after all the above steps can be followed.

Running SlowQuant

The program is run as:

python SlowQuant.py MOLECULE SETTINGS

As a ready to run example:

python SlowQuant.py H2O.csv settingExample.csv

Compiling documentation

The documentation is compiled using sphinx:

conda install sphinx

To make the equations LaTeX is needed, and can be installed by:

sudo apt-get install texlive-full

The theme is downloaded by:

pip install sphinx_rtd_theme

The documentation is now compiled by:

sphinx-build data/documentation docs