Installing SuSMoST

Installing SuSMoST from complete archive

The simplest way to start with SuSMoST is to download and install complete SuSMoST archive for your Linux from Downloads page.

For example is you have Debian Testing distribution run the following command in the shell:

$ mkdir susmost
$ cd susmost
$ wget
$ tar -xf susmost-debian_testing-openmpi3.1.3.tgz

These commands will create a working folder susmost, download an archive with complete SuSMoST for Debian Testing and extract it into the folder. The working folder will contain subfolders with untility scripts (utils), energy calculators (calculators), adsoption complexes (acs) and models (models). Also Python Wheels of susmost and packages will be there. You can observe the folder content with the follwing command:

$ ls -lAh

Its typical output should look like this:

total 22M
drwxr-xr-x 2 pvst lp 4.0K Oct 16 13:04 acs
drwxr-xr-x 2 pvst lp 4.0K Oct 16 13:04 calculators
drwxr-xr-x 7 pvst lp 4.0K Oct 16 13:04 models
-rwxr-xr-x 1 pvst lp  791 Oct 16 13:04
-rw-r--r-- 1 pvst lp 6.5M Oct 16 12:58 SuSMoST-0.4-cp37-cp37m-linux_x86_64.whl
-rw-r--r-- 1 pvst lp  14M Oct 16 13:05 susmost-debian_testing-openmpi3.1.3.tgz
-rw-r--r-- 1 pvst lp 1.8M Oct 16 12:58 SuSMoST_Monte_Carlo-0.4-cp37-cp37m-linux_x86_64.whl
drwxr-xr-x 2 pvst lp 4.0K Oct 16 13:04 utils

To start working with SuSMoST, you should install its Python packages susmost and from corresponding wheels SuSMoST-0.4-cp37-cp37m-linux_x86_64.whl and SuSMoST_Monte_Carlo-0.4-cp37-cp37m-linux_x86_64.whl. The script is intended to help you with this. In modern Debian or Ubuntu distributions just run it with the following command:

$ ./

In CentOS, Red Hat or Fedora you should preliminarly add a path to the corresponding OpenMPI binary files to the PATH environment variable:

$ export PATH=$PATH:/lib64/openmpi/bin

To ensure that your OpenMPI installation is available and of a correct version, run the following command:

$ mpiexec --version

It should show you something like this:

mpiexec (OpenRTE) 3.1.3

Report bugs to

By default uses python3 command to create new virtual environment. If python3 interpreter is of an incompatible version, then the script tries to use python3.7 and python3.6 commands. But you can excplicitly specify the command to be used as a Python interpreter by setting SUSMOST_PYTHON environment variable:

$ SUSMOST_PYTHON=python3.7 ./

You can check Python version with the following command:

$ python3 -V

The script creates Python virtual environment in the ve subfolder of the current folder and installs SuSMoST packages along with its dependencies in this environment. To use the virtual environment either activate it with the following command:

$ source ve/bin/activate

or explicitly call the corresponding Python binaries:

$ ve/bin/ipython

If you are not willing to use Python Virtual Environments you can install SuSMoST packages on your own with pip.


If you need to use old versions before v.1.0 you should manually install spglib version 1.14.1:

pip install spglib==1.14.1.post0

Installing susmost package (minimal requirement) with PIP

Download SuSMoST package: Downloads.

Install it with pip command:

$ pip install SuSMoST-0.4-cp36-cp36m-linux_x86_64.whl

Check installation with command:

$ python -c 'import susmost; print (susmost)'

Download a transfer-matrix tutorial file and try to follow the `transfer-matrix tutorial`_.

Installing package (Monte Carlo addon) with PIP

Make sure that you have Open MPI installed and available. Check MPI version available on your computer with the following command:

$ mpiexec --version

It should show you something like this:

mpiexec (OpenRTE) 2.1.1

Report bugs to

For successfull installation of both mpicc command as well as mpiexec should work in the current shell. It may be necessary to add bin directory of the appropriate Open MPI installation into the environment variable PATH. For example:

$ export PATH=$PATH:/usr/lib64/openmpi/bin

Download SuSMoST Monte Carlo package: Downloads

Install it with pip command:

$ pip install --no-cache SuSMoST_Monte_Carlo-0.4-cp36-cp36m-linux_x86_64.whl

Download a Monte Carlo test file and try to run it.

To start a Monte Carlo test use the following command:

$ mpiexec -np 1 python3

Here -np 1 is an option that specifies number of MPI processes to be started.


Number of MPI processes must be equal to number of parallel tempering replicas used by Monte Carlo simulation code.