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

Mon Jun 8 14:02:24 CEST 2015

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

差出人: Filippo Spiga
送信日時: ‎2015‎年‎6‎月‎8‎日 ‎月曜日 ‎16‎:‎41
宛先: nisihara225 at gmail.com
CC: Paolo GIANNOZZI, General discussion list for Quantum ESPRESSO developers

Dear Satomichi,

before proceed with practical details we need to know few things about your code:
- Which QE version is compatible with it?
- Did you develop 3D-RISM-SCF as external plug-in or directly inside the QE code?
- Do you have extensive tests to validate your implementation?
- Do you have one or more reference papers that explains the method utilized?
- Is your code suitable for general public release under GPL license?
- 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?

Regards,
Filippo

On Jun 7, 2015, at 12:53 PM, nisihara225 at gmail.com wrote:
> Dear Dr. Filippo Spiga and Dr. Paolo Giannozzi,
> 
> I would like to merge the branch of 3D-RISM-SCF to the truck, and
> integrate it into the next version of Quantum ESPRESSO, which will be released at June 20th.
> If you permit my integration of source codes, please give me advices for integration.
> Especially, I ask for advices about changes and usage corresponding to the “Custom FFT”,
> which is used also in 3D-RISM-SCF.
> 
> Regards,
> Satomichi Nishihara
> 
> 
> 差出人: Filippo Spiga
> 送信日時: ‎2015‎年‎6‎月‎3‎日 ‎水曜日 ‎22‎:‎55
> 宛先: General discussion list for Quantum ESPRESSO developers
> CC: QEF
> 
> Dear QE developers,
> 
> a new release of Quantum ESPRESSO is scheduled for Saturday June 20th. 
> 
> We do not know yet if it going to be 5.1.3 or 5.2, it really depends by an on-going assessment of known bugs being fixed, readiness of new functionalities, stability and availability of third-part codes developer on top of QE common modules and other stuff. Everybody who is contributing in developing packages on top of QE is invited to get in contact via mailing-list or directly to me and Paolo to check compatibility with current code base, support to align code with the latest version or just advices for a better integration.
> 
> Moving forward, we will try to respect fixed dates for future releases. This modus operandi will help everybody to properly schedule their own work since a deadline is enforced. We will continue to use the "X.Y.Z" versioning schema, based on these simple (but flexible) criteria: 
> - bug fixes, minor enhancements... Z+1
> - important bug fixes, major enhancements in parallelization and performance or new physics functionalities in pre-existing packages... Y+1
> - major change in core modules, changes in important routines, brand-new functionalities that affect multiple packages at the same time... X+1
> 
> I am going to update the Quantum ESPRESSO website to publish all release dates scheduled until end of the year. Stuff will appear possibly in the next couple of days.
> 
> If you have any question or you need a bit of help to integrate your code or your changes just get in touch.
> 
> Best Regards,
> Filippo
> 
> --
> 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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--
Mr. Filippo SPIGA, M.Sc.
http://fspiga.github.io ~ skype: filippo.spiga

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

*****
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."
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