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Getting started with SIMAN

For Linux-based OS

Step 1. Install pip

sudo apt install python3-pip

Step 2. Install SIMAN

pip install siman

All the necessary dependencies will be automatically installed. However we recommend installing of pymatgen with version of 2023.3.23. Siman works very slow while imports some modules from the latest version of pymatgen !

pip install pymatgen==2023.3.23

Step 3. Install Sublime Text 3 software

sudo apt install sublime-text 

If it does not work, use google, please ( for example )

Step 4. Create a directory for your SIMAN projects anywhere on you laptop or computer

Step 5. Create necessary files for project

  1. - configuration file
  2. - file with parameters for VASP calculations
  3. - project file

The archive with example project is here

If you plan to work with VASP, please don't forget to find the folder with potentials and point the path in

How to setup you can find in our presentation. There you can also find the tutorials, which are developed for working via Jupyter Notebook, but you can easily transfer the code into Sublime project

Step 6. Setup a new build system in Sublime Text

Sublime Text allows performing the code right in its panel using chosen build system. For your convenience we recommend to have a special build system for each SIMAN project, e.g. a project can include a subfiles.

Sublime → Tools → Build system → New Build System

It opens default build system file

    "shell_cmd": "make"

Save it with any name in format: name_of_build_system.sublime-build

Here the example of build system for one of our projects ( located in /home/anton/media/vasp/exp_projects/ :

    "cmd": ["/usr/bin/python3.8", "-u", "/home/anton/media/vasp/exp_projects/"],
    "file_regex": "^[ ]*File \"(...*?)\", line ([0-9]*)",
    "selector": "source.python",
    "working_dir": "/home/anton/media/vasp/exp_projects/",

After that you should choose the created build system: Tools → Build System → Name of your build system

For Windows OS

Use the Jupyter Notebook. Instruction is here

start/siman.txt · Last modified: 2024/03/27 22:21 by a.boev

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