[Q-e-developers] QE branches

[nisihara225 at gmail.com]

Dear Filippo Spiga and Paolo Giannozzi,




I am sorry for the delay in my reply.

I hava already finished the development of 3D-RISM-SCF, and

I will not touch the branch ‘espresso-3drismscf’ until the next release of Q.E. on December.


I would appreciate if you could merge ‘espresso-3drismscf’.



Now, I am planning two developments about Q.E., which will be published after the December.

One is a GUI software to edit input-file and execute some calculations.

A screen shot of the GUI being developed is attached to this mail.

The GUI will be released in spring or summer of 2016.


The other development is GRRM (Ohno, K.; Maeda, S. Chem. Phys. Lett. 2004, 384, 277).

GRRM is a method to search paths of chemical reactions.

This method is similar to NEB. However, it does not require a final atomic configuration,

and detects all equivalent and transition states from the begining configuration.

I will implement GRRM to Q.E., in 2017.






Regards,

Satomichi Nishihara









差出人: Filippo SPIGA
送信日時: ‎2015‎年‎10‎月‎19‎日 ‎月曜日 ‎5‎:‎53
宛先: General discussion list for Quantum ESPRESSO developers





Dear QE developers,

going forward we would like to control and contain the proliferation of branches in the main official QE repository and make sure the current active ones are following a journey toward merging into the trunk (if possible and if feasible).

this is the list of branches I see:

espresso-3drismscf/
espresso-BANDS/
espresso-NEB/
espresso-datafile/
espresso-dynpy-beef/
espresso-el-ph-to-yambo/\
espresso-gaupbe/
espresso-paw-exx/
espresso-ph/
espresso-rvv10/
espresso-test/
espresso-uv/

In the next week I will contact the main committers of each branch for an assessment. I have already contacted someone but please proactively get in touch with me and Paolo Giannozzi. if you have already plans or if you are working locally on your institutions on some of these developments. 

Ideally we would like to CLOSE as many branches as possible before the next release. If anybody is planning to merge big external developments into the trunk between now and December please get in touch with me and Paolo Giannozzi.

Thanks for your cooperation.

Cheers

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://fspiga.github.io ~ skype: filippo.spiga

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