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image:: https://github.com/nlesc-nano/CAT/workflows/Build%20with%20Conda/badge.svg\n   :target: https://github.com/nlesc-nano/CAT/actions?query=workflow%3A%22Build+with+Conda%22\n.. image:: https://readthedocs.org/projects/cat/badge/?version=latest\n   :target: https://cat.readthedocs.io/en/latest/\n.. image:: https://zenodo.org/badge/169708827.svg\n   :target: https://zenodo.org/badge/latestdoi/169708827\n.. image:: https://badge.fury.io/py/nlesc-CAT.svg\n   :target: https://badge.fury.io/py/nlesc-CAT\n\n|\n\n.. image:: https://img.shields.io/badge/python-3.6-blue.svg\n   :target: https://docs.python.org/3.6/\n.. image:: https://img.shields.io/badge/python-3.7-blue.svg\n   :target: https://docs.python.org/3.7/\n.. image:: https://img.shields.io/badge/python-3.8-blue.svg\n   :target: https://docs.python.org/3.8/\n.. image:: https://img.shields.io/badge/python-3.9-blue.svg\n   :target: https://docs.python.org/3.9/\n.. image:: https://img.shields.io/badge/python-3.10-blue.svg\n   :target: https://docs.python.org/3.10/\n.. image:: https://img.shields.io/badge/python-3.11-blue.svg\n   :target: https://docs.python.org/3.11/\n\n########################\nCompound Attachment Tool\n########################\n\n**CAT** is a collection of tools designed for the construction of various chemical compounds.\nFurther information is provided in the documentation_.\n\nPackage installation\n--------------------\n**CAT** can be installed via pip as following:\n\n- **CAT**: ``pip install nlesc-CAT --upgrade``\n\nNote that, while not strictly necessary, it is recommended to first create a conda environment:\n\n- Download and install miniconda for python3: miniconda_ (also you can install the complete anaconda_ version).\n\n- Create a new virtual environment:  ``conda create --name CAT python``\n\n- Activate the environment:: ``conda activate CAT``\n\nInput files\n============\n\nRunning **CAT** and can be done with the following command:\n``init_cat my_settings.yaml``. The user merely has to provide a yaml_ file\nwith the job settings, settings which can be tweaked and altered to suit ones\npurposes (see example1_). Alternatively, **CAT** can be run like a regular\npython script, bypassing the command-line interface\n(*i.e.* ``python input.py``, see example2_).\n\nAn extensive description of the various available settings is available in\nthe documentation_.\n\nReferences\n==========\n* Belić, J.; van Beek, B.; Menzel, J. P.; Buda, F.; Visscher, L. `Systematic Computational Design and Optimization of Light Absorbing Dyes \u003chttps://doi.org/10.1021/acs.jpca.0c04506\u003e`__. *J. Phys. Chem. A* **2020**, *124* (31), 6380–6388.\n* van Beek, B.; Zito, J.; Visscher, L.; Infante, I. CAT: A Compound Attachment Tool for the construction of composite chemical compounds. *J. Chem. Inf. Model.* (submitted).\n\n.. _yaml: https://yaml.org/\n.. _documentation: https://cat.readthedocs.io/en/latest/\n.. _miniconda: http://conda.pydata.org/miniconda.html\n.. _anaconda: https://www.continuum.io/downloads\n.. _installConda: https://docs.anaconda.com/anaconda/install/\n.. _HDF5: http://www.h5py.org/\n.. _here: https://www.python.org/downloads/\n.. _rdkit: http://www.rdkit.org\n.. _PLAMS: https://github.com/SCM-NV/PLAMS\n.. _QMFlows: https://github.com/SCM-NV/qmflows\n.. _example1: https://github.com/BvB93/CAT/blob/master/examples/input_settings.yaml\n.. _example2: https://github.com/BvB93/CAT/blob/master/examples/input.py\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnlesc-nano%2Fcat","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fnlesc-nano%2Fcat","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnlesc-nano%2Fcat/lists"}