[Q-e-developers] Your thoughts on a software development idea

Gabriele Mogni gabriele.mogni at gmail.com
Fri Mar 3 14:23:54 CET 2017


Dear Quantum Espresso developers,

I just wanted to kindly ask you your opinion on one of my project 
software ideas based  on Quantum Espresso which I've described in the 
attachment. My idea basically consists in creating a very simple and 
effective program which is capable of calculating the most common 
material properties starting simply from the chemical formula of the 
repeating unit of the crystal structure under consideration and 
predicting the most stable crystal structure as a function of the 
applied external pressure.  Offering a very simple graphical user 
interface and "hiding" all the most complicated and technical aspects of 
the DFT method, this program could be adequate for quite a general and 
non-specialist audience, contrary to the majority of existing software 
such as those by QuantumWise, SCM or Material Design. Thank you very 
much for any advice or information that you can give me, and please let 
me know if the Quantum Espresso consortium would be interested in 
collaborating with me on such a project.

Best regards,

Dr. Gabriele Mogni

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