https://github.com/nlesc-nano/nano-cat

A collection of tools for the analysis of nanocrystals.
https://github.com/nlesc-nano/nano-cat

automation chemistry python-3-6 python-3-7 science scientific-workflow workflow

Last synced: 3 days ago
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A collection of tools for the analysis of nanocrystals.

• Host: GitHub
• URL: https://github.com/nlesc-nano/nano-cat
• Owner: nlesc-nano
• License: other
• Created: 2019-06-27T14:00:37.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2024-02-05T14:09:26.000Z (8 months ago)
• Last Synced: 2024-09-24T19:29:24.704Z (3 days ago)
• Topics: automation, chemistry, python-3-6, python-3-7, science, scientific-workflow, workflow
• Language: Python
• Size: 1.16 MB
• Stars: 3
• Watchers: 2
• Forks: 2
• Open Issues: 7
• Metadata Files:
  • Readme: README.rst
  • Changelog: CHANGELOG.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE.md
  • Code of conduct: CODE_OF_CONDUCT.rst
  • Citation: CITATION.cff

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README

        
.. 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/

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   :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/

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   :target: https://docs.python.org/3.10/

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########

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