[Q-e-developers] Next Quantum ESPRESSO release -- June 20th

[Filippo Spiga]

Dear Satomichi,

thank you very much for your quick feedback. I will attempt myself to merge your branch into a local copy of current QE codebase and run the tests. If I get something weird, I will contact you directly. I suggest to sync by email again beginning next week, I will get in touch privately. From my perspective, once the code compiles and is aligned and test are provided then it can be released. I let senior QE developers and PIs comment further.

Thank you to contributing to Quantum ESPRESSO, your effort is really appreciated!

Regards,
Filippo

On Jun 8, 2015, at 1:02 PM, nisihara225 at gmail.com wrote:
> Dear Dr. Filippo Spiga,
> 
> the answers to your questions are as follows.
> 
> > Which QE version is compatible with it?
> The branch of 3D-RISM-SCF is compatible with the Q.E. 5.1.2.
> In more detail, it has branched from the 11516th revision of SVN.
> The URL of the branch is http://qeforge.qe-forge.org/svn/q-e/branches/espresso-3drismscf .
> 
> > Did you develop 3D-RISM-SCF as external plug-in or directly inside the QE code?
> The 3D-RISM-SCF was implemented directly inside the Q.E. code.
> Source files in Modules/ and PW/ were mainly modified.
> 
> > Do you have extensive tests to validate your implementation?
> Yes, I prepare some tests or examples:
> /branches/espresso-3drismscf/espresso/PW/examples/RISM_example .
> And I confirm that these examples provide reasonable results.
> 
> > Do you have one or more reference papers that explains the method utilized?
> Yes, main reference papers are
> H.Sato et al., J. Chem. Phys. 2000, 112, 9463 , and 
> A.Kovalenko, F.Hirata, Chem. Phys. Lett. 1998, 290, 237 .
> Some formulas are utilized in the 3D-RISM-SCF, and
> their references are written in comments of corresponding source codes or manuals.
> 
> > Is your code suitable for general public release under GPL license?
> Yes, my code is based on GPL license (http://www.gnu.org/copyleft/gpl.txt).
> I have wrriten so, in header comments of the source codes.
> 
> > Are you willingness to maintain and take care of bug fixes and improvements of this particular piece of code for at least one year starting from the release date?
> Of course, I will maintain the code.
> 
> Regards,
> Satomichi Nishihara

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

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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