.. image:: https://github.com/nlesc-nano/CAT/workflows/Build%20with%20Conda/badge.svg :target: https://github.com/nlesc-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://zenodo.org/badge/169708827.svg :target: https://zenodo.org/badge/latestdoi/169708827 .. image:: https://badge.fury.io/py/nlesc-CAT.svg :target: https://badge.fury.io/py/nlesc-CAT

|

.. image:: https://img.shields.io/badge/python-3.6-blue.svg :target: https://docs.python.org/3.6/ .. 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-3.11-blue.svg :target: https://docs.python.org/3.11/

######################## Compound Attachment Tool ########################

CAT is a collection of tools designed for the construction of various chemical compounds. Further information is provided in the documentation_.

Package installation

CAT can be installed via pip as following:

• CAT: pip install nlesc-CAT --upgrade

Note that, while not strictly necessary, it is recommended to first create a conda environment:

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

• Create a new virtual environment: conda create --name CAT python

• Activate the environment:: conda activate CAT

Input files

Running CAT and can be done with the following command: init_cat my_settings.yaml. The user merely has to provide a yaml file with the job settings, settings which can be tweaked and altered to suit ones purposes (see example1). Alternatively, CAT can be run like a regular python script, bypassing the command-line interface (i.e. python input.py, see example2_).

An extensive description of the various available settings is available in the documentation_.

References

• Belić, J.; van Beek, B.; Menzel, J. P.; Buda, F.; Visscher, L. Systematic Computational Design and Optimization of Light Absorbing Dyes <https://doi.org/10.1021/acs.jpca.0c04506>__. J. Phys. Chem. A 2020, 124 (31), 6380–6388.
• 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).

.. _yaml: https://yaml.org/ .. _documentation: https://cat.readthedocs.io/en/latest/ .. _miniconda: http://conda.pydata.org/miniconda.html .. _anaconda: https://www.continuum.io/downloads .. _installConda: https://docs.anaconda.com/anaconda/install/ .. _HDF5: http://www.h5py.org/ .. _here: https://www.python.org/downloads/ .. _rdkit: http://www.rdkit.org .. _PLAMS: https://github.com/SCM-NV/PLAMS .. _QMFlows: https://github.com/SCM-NV/qmflows .. _example1: https://github.com/BvB93/CAT/blob/master/examples/input_settings.yaml .. _example2: https://github.com/BvB93/CAT/blob/master/examples/input.py