BryTheGuy/GCMSpyDFT
Python library to transform a GCMS output file into a DFT input file.
README
- setup new env
conda create --name {myenv}
- activate new env
conda activate {myenv}
- install openbabel python bindings
conda install -c conda-forge openbabel
- install py2opsin
pip install py2opsin
- Download package
git clone https://github.com/BryTheGuy/GCMSpyDFT.git
- Navigate to install location.
cd GCMSpyDFT
- Make sure you are in the correct environmnt
conda activate {myenv}
- Optionally you can create the config file
python3 config.py
- Run GCMSpyDFT.py
python3 GCMSpyDFT.py {input file}
- Openbabel is under the GLP-2.0 license
- Py2Opsin is under the MIT license
- Opsin which py2opsin uses is also under the MIT license
