GCMSpyDFT

Required dependences

• openbabel
• py2opsin

Install dependences

1. setup new env conda create --name {myenv}
2. activate new env conda activate {myenv}
3. install openbabel python bindings conda install -c conda-forge openbabel
4. install py2opsin pip install py2opsin

Running GCMSpyDFT

1. Download package git clone https://github.com/BryTheGuy/GCMSpyDFT.git
2. Navigate to install location. cd GCMSpyDFT
3. Make sure you are in the correct environmnt conda activate {myenv}
4. Optionally you can create the config file python3 config.py
5. Run GCMSpyDFT.py python3 GCMSpyDFT.py {input file}

Licenses

• Openbabel is under the GLP-2.0 license
• Py2Opsin is under the MIT license
• Opsin which py2opsin uses is also under the MIT license