.. image:: https://github.com/nlesc-nano/nano-CAT/workflows/Build%20with%20Conda/badge.svg :target: https://github.com/nlesc-nano/nano-CAT/actions?query=workflow%3A%22Build+with+Conda%22 .. image:: https://readthedocs.org/projects/cat/badge/?version=latest :target: https://cat.readthedocs.io/en/latest/ .. image:: https://badge.fury.io/py/nano-CAT.svg :target: https://badge.fury.io/py/nano-CAT

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.. image:: https://img.shields.io/badge/python-3.7-blue.svg :target: https://docs.python.org/3.7/ .. image:: https://img.shields.io/badge/python-3.8-blue.svg :target: https://docs.python.org/3.8/ .. image:: https://img.shields.io/badge/python-3.9-blue.svg :target: https://docs.python.org/3.9/ .. image:: https://img.shields.io/badge/python-3.10-blue.svg :target: https://docs.python.org/3.10/ .. image:: https://img.shields.io/badge/python-3.10-blue.svg :target: https://docs.python.org/3.11/

######## Nano-CAT ########

Nano-CAT is a collection of tools for the analysis of nanocrystals, building on the framework of the Compound Attachment Tools package (CAT_).

Installation

• Download miniconda for python3: miniconda_ (also you can install the complete anaconda_ version).

• Install according to: installConda_.

• Create a new virtual environment, for python 3.7, using the following commands:

  • conda create --name CAT python

• The virtual environment can be enabled and disabled by, respectively, typing:

  • Enable: conda activate CAT

  • Disable: conda deactivate

Dependencies installation

Using the conda environment the following packages should be installed:

• rdkit_: conda install -y --name CAT --channel conda-forge rdkit

Package installation

Finally, install Nano-CAT using pip:

• Nano-CAT: pip install nano-CAT --upgrade

Now you are ready to use Nano-CAT.

.. _miniconda: http://conda.pydata.org/miniconda.html .. _anaconda: https://www.continuum.io/downloads .. _installConda: https://docs.anaconda.com/anaconda/install/ .. _CAT: https://github.com/nlesc-nano/CAT .. _rdkit: http://www.rdkit.org