[Q-e-developers] Checking out from svn

[Ilya Ryabinkin]

Dear Filippo:

> access to SVN is restricted to core developers of Quantum ESPRESSO.
> however it is possible to give you read access to a GIT mirror which
> allows you to have a view on the day-by-day QE developments and
> consequently regularly align your code. A question: the code you are
> developing is something are you planning to contribute back into
> Quantum ESPRESSO? If yes, what is the timeline for the delivery?

I'm working on the electronic friction model, which is an extension of
the approach proposed by Head-Gordon and Tully [JCP 103, 10137].
Electronic friction is believed to be important in reactions (photo-
and electron-induced dissociation) and vibrational relaxation on
metallic surfaces. Our current implementation works as an extended
Born-Oppenheimer model (i.e. forces are coming from the GS KS
solution) with electrons acting as a bath for energy dissipation with
the rate determined by non-adiabatic couplings.

I'm certainly willing to see the method to be available to all QE
users. As for the timeline, it is less certain: we are currently
working on assessing of our theory on models---the manuscript is close
to finalizing. We are also planning to perform realistic-system
(p-diclorobenzene @ Cu surface) simulations---with subsequent
publication. In view of all possible delays I would say, the public
version will be ready within 3-6 months or so.

As for the code access: should I write to support at qe-forge.org from
now on?

Thanks for your answers,
Ilya


> We are happy to support smooth integration of valuable contributions
> into the QE source code if certain conditions are met
> (documentation, test-cases and a good literature on the new methods
> implemented). If you have additional question please contact
> support at qe-forge.org

>
> Best Regards
>
> --
> Mr. Filippo SPIGA, M.Sc.
> Quantum ESPRESSO Foundation
> http://www.quantum-espresso.org ~ skype: filippo.spiga
>
> *****
> Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."
>
>> On Mar 22, 2016, at 7:50 PM, Ilya Ryabinkin <igryabinkin at gmail.com> wrote:
>>
>> Dear developers:
>> I have read the manual
>>
>> http://www.quantum-espresso.org/wp-content/uploads/Doc//developer_man/developer_man.html
>>
>> but didn't find an appropriate way to check out the version of QE I need.
>>
>> Currently, I'm working with the source code of QE 5.2.1 release
>> directly -- without using VCS, but since my development is close to
>> the production stage, I'd like to have smooth integration with a
>> general line of QE development style.
>>
>> What I would envision as a solution:
>>
>> 1. Checkout 5.2.1 release and apply all the changes I've made under
>> svn control. Verify, test etc etc.
>> 2. Update to the current version resolving the conflicts.
>>
>>
>> Questions:
>> 1. Is it a good plan? I have a minor experience with svn on my
>> personal projects of ~10000 lines, so my ideas about 'how it works'
>> may be wrong.
>> 2. How to actually do the bullet #1. I've tried  to access
>> http://qe-forge.org/gf/project/q-e/scmsvn but it says
>>
>> Permission Denied
>>
>> though I'm logged into my account (iryabink)
>>
>>
>> Thanks in advance for your help,
>>
>> --
>> Ilya
>>
>> --
>> *******************************************************
>>                    Ilya Ryabinkin
>>                 Postdoctoral Scholar
>>          Physical and Environmental Sciences
>>           University of Toronto Scarborough
>>  http://www.utsc.utoronto.ca/~aizmaylov/Members.html
>> *******************************************************
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>
>
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-- 
*******************************************************
                    Ilya Ryabinkin
                 Postdoctoral Scholar
          Physical and Environmental Sciences
           University of Toronto Scarborough
  http://www.utsc.utoronto.ca/~aizmaylov/Members.html
*******************************************************