This package is a Special Quasirandom Structure generator written in Python3/Cython. Please note that the programm currently only works with Python 3.
To install the package please follow the instructions below. If those steps do not work, feel free to write me a mail with your problem. The package was tested on Ubuntu, Debian and OS X 10.11.
The package needs some Python packages to handle input files and overcome Pythons speed limitations. Also the GNU GMP library is neccesary to make the package run. For parallelization OpenMP is used, thus a compiler implementing the OpenMP standard (gcc >= 4.2) is needed.
Attention: On OS X there is by default no OpenMP enabled compiler since. Use brew or MacPorts to install a suitable compiler (brew install gcc or sudo ports install gcc**).
Please install cython and pymatgen.
pip install cython
pip install pymatgen
Please install the gmp library and the corresponding header files on your system with your package manager.
On Debian based systems please install the corresponding gmp packages by installing libgmp10 and libgmp-dev.
The most simple way to install gmp on OS X is using homebrew
brew install gmp
On Linux if you have installed gmp using a package manager and not by yourself, setup should work out of the box.
You can specify a custom compiler and a custom build of gmp. If you are using OS X you have to go through this steps.
- Open setup.py with an editor
- Uncomment line:
os.environ['CC'] = - Edit the following lines as given in the example below
#Specify OpenMP capable compiler
os.environ['CC'] = 'compiler-executable'
#Directory of gmp.h
INCLUDE_DIRECTORIES = ['path/to/your/includes']
#Specify gmp lib directory
LIB_DIRS = ['path/to/your/libraries']
If you are using brew the aforementioned lines may look like the following
#Specify OpenMP capable compiler
os.environ['CC'] = 'gcc-7'
#Directory of gmp.h
INCLUDE_DIRECTORIES = ['/usr/local/include']
#Specify gmp lib directory
LIB_DIRS = ['/usr/local/lib']
To install the package run setup.py
python setup.py install