I am working mainly on Google Colab now for studying supramolecular structures and am interested in using GULP for optimizations. Is it possible to install GULP on a goolge colab environment? If so, how would I do that?
Thank you in advance.
I’m not an expert on Google Colab, but it looks like a Python environment. While it should be possible to create a subroutine you can call from Python, this would require a bit of expertise & I’ve not tried it. Certainly GULP can be called as a subroutine, which is done from other codes (such as ChemShell) via scripting (and one of my students is working on calling from Python). As to whether this would all work in Google Colab, you’d need to ask someone who is more familiar with this environment.