Table of Contents
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
- simanrc.py - configuration file
- project_sets.py - file with parameters for VASP calculations
- main.py - 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 simanrc.py
How to setup simanrc.py 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 (exp_projects.py) located in /home/anton/media/vasp/exp_projects/ :
{ "cmd": ["/usr/bin/python3.8", "-u", "/home/anton/media/vasp/exp_projects/exp_projects.py"], "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