Create README.md

README.md

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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](https://openbabel.org/) is under the GLP-2.0 license
+ - [Py2Opsin](https://github.com/JacksonBurns/py2opsin) is under the MIT license
+ - [Opsin](https://opsin.ch.cam.ac.uk/) which py2opsin uses is also under the MIT license