jkitchin / dft-book-espresso Goto Github PK
View Code? Open in Web Editor NEWNew version of dft-book for Quantum Espresso
New version of dft-book for Quantum Espresso
Hi,
The given setup code works without error, but the later example files dosent run.
changing the lines worked for me.
!pip install --upgrade git+git://github.com/ulissigroup/ase-espresso_
to
!pip install https://github.com/lmmentel/ase-espresso/archive/master.zip
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?
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