nlesc-CAT 0.10.6

A collection of tools designed for the automatic construction of chemical compounds.

Compound Attachment Tool 0.10.6

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.