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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