Screening Workflows And Nanomaterials¶
Swan is a Python pacakge to create statistical models to predict molecular properties. See Documentation.
Installation¶
Download miniconda for python3: miniconda (also you can install the complete anaconda version).
Install according to: installConda.
Create a new virtual environment using the following commands:
conda create -n swan
Activate the new virtual environment
source activate swan
To exit the virtual environment type source deactivate
.
Dependencies installation¶
Type in your terminal:
conda activate swan
Using the conda environment the following packages should be installed:
Package installation¶
Finally install the package:
Install swan using pip: -
pip install git+https://github.com/nlesc-nano/swan@master
Now you are ready to use swan.
Notes:
Once the libraries and the virtual environment are installed, you only need to type
conda activate swan
each time that you want to use the software.