Download

In order to use the SSCHA code you will need to download both the CellConstructor package and the python-sscha package. These packages can be downloaded directly from the following github pages:

github.com/SSCHAcode/CellConstructor

github.com/SSCHAcode/python-sscha

In case you want to use the force field calculator used in the SnTe tutorial, you will need to download as well the F3ToyModel package from this link:

github.com/SSCHAcode/F3ToyModel

Requirements for installation

In order to install both CellConstructor and python-sscha packages, you need to install previously python and several python packages. As python-sscha depends on CellConstructor, the former will not work unless the latter is installed. As the SSCHA code also is partly written in Fortran, you will aslo need a Fortran compiler as well as Lapack and Blas librearies.

The full list of dependencies to install CellConstructor and python-sscha packages is:

  1. python
  2. numpy
  3. matplotlib
  4. Lapack
  5. Blas
  6. gfortran (or any fortran compiler)
  7. Atomic Simulation Environment (ASE)
  8. SPGLIB

All the needed python dependencies can be easily installed for CellConstructor or python-sscha by simply running

pip install -r requirements.txt

in the folder of each package.

To install the code, a fortran compiler is required. We recommend gfortran. For example, on Ubuntu 20.04, the fortran prerequisites may be installed with:

sudo apt-get install libblas-dev liblapack-dev liblapacke-dev gfortran

Installation

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

Once all the dependencies have been installed, the CellConstructor and python-sscha codes can be easily installed from the command line as:

python setup.py install

This command must be executed in the directory where the setup.py script is, insice the CellConstructor and python-sscha folders. If you installed python in a system directory, administration rights may be requested (add a sudo before the command).

Installing CellConstructor and python-sscha in clusters may me more tricky and one needs to adapt the setup.py to the cluster characteristics. For instance, if you use the intel compiler, you need to delete the lapack linking from the setup.py and include -mkl. Note that you must force to use the same linker as the one used for the compilation. For example, specific setup.py scripts are provided with the distribution to install CellConstructor easily in FOSS or INTEL clusters.

Installation through pip

Alternatively, both CellConstructor and python-sscha can be installed through pip simply as:

pip install CellConstructor

and

pip install python-sscha 

Installation through docker

If you are not able to compile the code, or you want to use it on a cluster, where compilation could be cumbersome, we provide a docker container with the SSCHA code already compiled and installed.

You can download it from the docker hub. To run the docker command you need Docker already installed.

docker pull mesonepigreco/python-sscha

If you get an error of permissions, you need to add your user to the docker group.

This can be done with the commands:

sudo usermod -aG docker $USER
newgrp docker

Most clusters provide docker through a module load command, please, ask the cluster maintainer how to run a docker container on your favorite HPC system.

Once the container is installed, you can access it with

docker run -it mesonepigreco/python-sscha

the previous command opens a new shell with the python-sscha code installed. To share the content of the current directory with the container, execute the command with

docker run -it -v $PWD:/root mesonepigreco/python-sscha

This loads the content of the local directory inside the home (/root) of the container with python-sscha.