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Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

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turkiAlturaifi/auto-qchem

 
 

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Link to publication

Auto-QChem is published!. Free pdf is accessible here

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Installation instructions

DB interface user guide

Functional documentation

Update your version

Open your terminal (bash or Anaconda prompt) and activate your python environment

conda activate autoqchem

Navigate to the source code of your repository (top level directory where auto-qchem is installed). This directory shall contain a setup.py file. To check if it's there execute ls.

cd your_auto_qchem_directory

Update your code from github and re-install the package

git pull
python setup.py install

Run notebooks

Template notebooks are stored in the auto-qchem repository under in notebooks directory

cd your_auto_qchem_directory
cd notebooks

Start a jupyter notebook

jupyter-notebook

A new tab will open in your system web browser from which you can run the notebooks. An excellent documentation on jupyter notebooks and how to run them exists here.

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Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

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  • Jupyter Notebook 91.8%
  • Python 8.2%