[QE-users] Updated virtual.x to virtual_v2.x

[Lorenzo Paulatto]

Dear Wang,
you can either register an account on http://gitlab.com, create a fork 
of the QE project <https://gitlab.com/QEF/q-e>, upload your changes to 
the fork and then create a merge request in the original QE repository, 
to incorporate your changes, as explained here: 
<https://docs.gitlab.com/ee/gitlab-basics/add-merge-request.html>

Alternatively, you can send the source files to the qe-developers 
mailing list, and ask someone to incorporate your changes.

The first method has the advantage that your name appears officially in 
the repository history, the second method has the advantage that you 
save some work, especially the work of getting your code up to date, but 
it is not 100% guaranteed that someone has the time right now to take 
your request.

cheers


On 26/03/18 21:29, Jingyang Wang wrote:
> Dear QE developers,
> 
> Since I realized some time ago that the problem of virtual.x not being 
> able to read the UPF v2 format has been there for a long time, and 
> nobody seemed to have the time or need to fix it, I decided to do it 
> myself. The updated version is named "virtual_v2.x"; as the name 
> suggests, it properly generates a virtual crystal pseudopotential in UPF 
> v2 format from two UPF v2 pseudopotentials. The nice feature about this 
> code is that, instead of using its own independent read and write 
> routine in /upftools, it uses the standard modules "upf_module" and 
> "write_upf_v2" in /Modules. I have compiled the code with QE v5.2.0 and 
> successfully generated the correct pseudopotential file, although there 
> seems to be some kind of problem for later versions of QE (not sure what 
> it is). I'm wondering if there is a way to incorporate this code to the 
> latest QE depository? Thank you very much!
> 
> Best regards,
> Jingyang Wang
> 
> 
> Jingyang Wang
> Ph.D. candidate
> School of Applied and Engineering Physics
> Cornell University
> 
> 
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
> 

-- 
Lorenzo Paulatto - Paris