CoRaPy (Computational Raman Python tools)

Python tools for computational raman studies (Developing in progress...)

Right now, only tools for plotting Raman spectra available which works with tensor files downloaded from the Computational Raman Database

Installation

System requirements

• Python 3.X
• Numpy
• Scipy
• Phonopy
• ASE
• matplotlib

Developer Installation

We highly recommend to use a python virtual enviroment for instaling the requirements and code package. to do this you can use this command:

python3 -m venv corapy-env

then activate virtual enviroment with following command:

source corapy-env/bin/activate

Get the source code from github:

git clone https://github.com/mbagheri20/corapy.git

You can use following command for installing system requirements packages:

cd corapy
pip install -r requirements.txt

To install the code go to the directory with source files and run this command:

pip install -e .  

How to use

Go to material page you would like to plot spectra on Computational Raman Database and download the yaml file from Raman spectra tab "Download tensors for python" Then you can use corapy-plot -h to see how to use.

Example

There is an example in the example directory that can be used like this:

corapy-plot -i example/mp-1434.yaml

How to cite

If you have used Corapy, please cite the following article:

• "High-throughput computation of Raman spectra from first principles",

  Mohammad Bagheri & Hannu-Pekka Komsa, Sci. Data, 10, 80 (2023)

  https://doi.org/10.1038/s41597-023-01988-5 (Open access)

  @article{corapy,
     doi = {10.1038/s41597-023-01988-5},
     url = {https://doi.org/10.1038/s41597-023-01988-5},
     journal = {Scientific Data},
     year = {2023},
     title = {High-throughput computation of Raman spectra from first principles},
     author = {Mohammad Bagheri and Hannu-Pekka Komsa},
     pages = {80},
     issue = {14},
     volume = {10}
  }