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######################## Compound Attachment Tool ########################
CAT is a collection of tools designed for the construction of various chemical compounds. Further information is provided in the documentation_.
CAT can be installed via pip as following:
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
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_.
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... _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