How to install


The requirements of the python-sscha package are: 1. python >= 2.7 and < 3 2. numpy 3. matplotlib 3. Lapack 4. Blas 5. gfortran (or any fortran compiler) 6. CellConstructor

Recommended packages: 1. Atomic Simulation Environment (ASE) 2. SPGLIB

These packages are fundamental. In particular CellConstructor is the shoulder on which python-sscha is builded on. You can find the last development version on GitHub

The ASE (Atomic Simulation Environment) is another dependency, since CellConstructor relies on it.

To install all the dependences, simply run

`bash pip install -r requirements.txt `


To install the package it is recommended the last version of anaconda-python2, that cames with all the updated numpy and matplotlib, already compiled to work in parallel. Moreover the last version of matplotlib will allow the user to modify the plots after they are produced.

It can be simply installed from command line:

`bash python install `

This command must be executed in the same directory as the script. Note, if you installed python in a system directory, administration rights may be requested (add a sudo before the command). Please, consider adopting anaconda-python to install the software on clusters where you do not have administration rights.

Installation on clusters:

It is suggested to install the package with the anaconda distribution.

Please, remember that if you use the intel compiler, you need to delete the lapack linking from the and include the -mkl (as done for cellconstructor). Note that you must force to use the same liker compiler as the one used for the compilation.

A specific script is provided to install it easily in FOSS clusters.