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Installation

autoSKZCAM requires python >= 3.11. We recommend starting in a new python environment using miniconda:

conda create --name autoskzcam python=3.11
conda activate autoskzcam

For local development of the code:

  1. Clone the repository
git clone https://github.com/benshi97/autoSKZCAM.git
  1. Then install the package in editable mode
pip install -e .

where this command is run in the root directory. All dependences (i.e., QuAcc) will be automatically installed. By using the -e flag, the package will be installed in editable mode, meaning that changes to the code will be reflected in the installed package. Installation should only take a few minutes.

Note: You also will need to have py-ChemShell installed to run the code. It can be downloaded for free and installation instructions can be found here