Using DFT-book for other softwares too

yuvamb

Sir, first of all your project is very helpful and I was trying to find something like that for a long time. Since you said that it can accelerate the Quantum ESPRESSO calculations, does it include all the pw.x calculations? And, does it include others like pp.x and dos.x, etc. And I wish to include several hundreds of atoms and wish to use Softwares like Siesta and CP2K, can I also accelerate them with GPU using dft-book?

jkitchin

in principle this is possible, but we do not do it yet. we are working on using docker to compile these, so it could be possible to make different packages for colab. once we have worked it all the way out for q-e we might investigate that.