# Installing SuSMoST¶

## Installing SuSMoST from complete archive¶

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

$mkdir susmost$ cd susmost
$wget http://susmost.com/_downloads/3f65cc15bf7fa1481a3d78b4228f479c/susmost-debian_testing-openmpi3.1.3.tgz$ 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 susmost.mc 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 setupve.sh -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 susmost.mc 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 setupve.sh script is intended to help you with this. In modern Debian or Ubuntu distributions just run it with the following command: $ ./setupve.sh


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 http://www.open-mpi.org/community/help/  By default setupve.sh 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 ./setupve.sh


You can check Python version with the following command:

$python3 -V  The setupve.sh 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. Warning 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 tm_langmuir_int.py and try to follow the transfer-matrix tutorial_. ## Installing susmost.mc 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 http://www.open-mpi.org/community/help/


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


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 test_mc_binary_gas.py and try to run it. To start a Monte Carlo test use the following command: $ mpiexec -np 1 python3 test_mc_binary_gas.py


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

Note

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