INSTALL.md

Installation of QmeQ

QmeQ can be installed through pip or by building it from source. To be able to use and build QmeQ you need to have:

• Python 3 with setuptools installed,
• Cython and a C compiler compatible with it,
• NumPy package,
• SciPy package.

The indicated versions are the minimal required versions. Optionally, such packages are used:

• Matplotlib for plotting,
• Jupyter for the tutorials.

An easy way to obtain the above packages is by using Python package manager pip. After setting up pip the above packages can be obtained by using the following command

$ pip install cython numpy scipy matplotlib jupyter

To install QmeQ through pip run

$ pip install qmeq

or by going into the downloaded source directory and running

$ python setup.py install

We note that the binaries pip and python have to be in the system path.

C compiler

For Linux and Mac we recommend to use the C compiler in the conventional gcc suite, which will be recognized by Cython. For Windows the Visual Studio or Windows SDK C/C++ compiler can be used and more instructions how to setup these compilers to work with Cython are available here.

NumPy and ATLAS/OpenBLAS/MKL

For a good performance of the calculations NumPy needs to be linked to so-called ATLAS, OpenBLAS, or MKL libraries. To check if NumPy is linked go to Python interpreter and write

import numpy
numpy.show_config()

If all of the entries like atlas_info, openblas_info, or mkl_info says NOT AVAILABLE then it is likely that your NumPy does not perform well.

For Windows the NumPy and SciPy libraries linked to MKL can be obtained from Unofficial Windows Binaries for Python Extension Packages by Christoph Gohlke.

Tests

To run the tests included with QmeQ we use

• py.test testing framework.

To install it run

$ pip install pytest

Then the tests can be performed by calling

$ cd 'path to qmeq source'/qmeq
$ pytest tests

Documentation

QmeQ contains the documentation generated from docstrings in the source code. This documentation can be generated in html, latex, and other formats using

• Sphinx package,
• sphinx-rtd-theme Read the Docs Sphinx theme.

To install the above packages run

$ pip install sphinx sphinx-rtd-theme

For example, to generate the documentation in html format run

$ cd 'path to qmeq source'/docs
$ make html

The generated documentation should be in 'path to qmeq source'/docs/build/index.html