[QE-developers] Interfacing MBD library to QEspresso

[Hsin-Yu Ko]

Sorry, typing it too fast. I meant: "... We will give it a try and let you
know if **we** should encounter any issues."

On Tue, Nov 17, 2020 at 9:19 AM Hsin-Yu Ko <hk945 at cornell.edu> wrote:

> Dear Paolo and Daniele,
>
> Thank you so much for your prompt response! Regarding Paolo's question,
> libmbd is currently built using CMake; however, Szabolcs and I should be
> able to write an alternative makefile without too much issue (which seems
> to be the right way to proceed at least for now).
>
> Daniele, thank you for kindly offering help. We really appreciate it! We
> will give it a try and let you know if you should encounter any issues.
>
> Best Regards,
> Hsin-Yu
>
>
> On Tue, Nov 17, 2020 at 8:59 AM Daniele Cesarini <d.cesarini at cineca.it>
> wrote:
>
>> Dear Hsin-Yu,
>>
>> yes, we are working to move on CMake build system, this is a
>> work-in-progress activity but we are in a good shape.
>>
>> To add an external library to QE using CMake is quite straightforward (I
>> am sorry, it currently lacks of documentation), just follow the example of
>> FoX library. You can add a git submodule to the project and call it from
>> the CMakeLists.txt located in the "external" directory of the project. You
>> can copy the CMake code of 'external/CMakeLists.txt' between line 4 and 27
>> and adapt it to MBD library. You just need to define the appropriate CMake
>> targets and create a new CMake target library, which you can link to QE
>> libraries/executables as well as other targets.
>>
>> Let me know you if you have questions/problems, I would happy to help you!
>>
>> BTW, if you need help just point me to your QE fork, I can help/assist
>> you.
>>
>> Best,
>> Daniele
>> On 17/11/20 14:10, Hsin-Yu Ko wrote:
>>
>> Dear All,
>>
>> I just wanted to add to this thread some more details: We forked the
>> official QEF/q-e repo and followed closely the currently implemented
>> `ts_vdw` (Tkatchenko-Scheffler van der Waals) procedure.
>>
>> The issue that we could really use your help is in the `configure` and
>> the new `cmake` building mechanism. What we currently have is the below (following
>> FoX library mechanism):
>> 1. We (manually) download the most recent release of the `libmbd` to
>> `archive/` as a tarball
>> 2. We add `libmbd` build procedures (added as a dependency of `mods`)  as
>> `libfox` in `Makefile` and `install/extlibs_makefile`
>> 3. We append the include/library paths to `IFLAGS`/`LD_LIBS` in `install/
>> make.inc.in
>> <https://urldefense.com/v3/__http://make.inc.in__;!!P1tgJ-3e!Wb0faV2y6SftYRg3KV3mgtAdi-0a_69XJor6LylnF5qXkcaf3rYa-jaYudERPn6btA$>
>> `.
>>
>> By doing so, it seems to build no problem from our local machines.
>> However, there is an issue when we use it in the GitLab pipeline. The issue
>> is that `libmbd` depends on `cmake` which is not present in the docker
>> image. As such, we had to include the cmake installation in the
>> `.gitlab-cl.yml` file. We also noticed that there is a new
>> `build:cmake-gnu` pipeline. Since there seems to be some tendency of moving
>> to `cmake`, we were wondering if we could ask for some advice on the how to
>> proceed. Thank you!
>>
>> Best Regards,
>> Hsin-Yu
>>
>> --
>> Hsin-Yu Ko
>> Postdoctoral Research Fellow
>> Department of Chemistry and Chemical Biology
>> Cornell University
>>
>> On Tue, Nov 17, 2020 at 7:31 AM Szabolcs GOGER <szabolcs.goger at uni.lu>
>> wrote:
>>
>>> Dear Developers,
>>>
>>>
>>> We are currently working on writing a module for Many-Body Dispersion
>>> correction (MBD) for Quantum Espresso here in Luxembourg in Alexandre
>>> Tkatchenko's group. We are doing this in collaboration with Cornell
>>> University, in particular, Hsin-Yu Ko from the group of Robert DiStasio is
>>> closely invested in the project. With his technical assistance we are
>>> getting to a state when our personal implementation might be ready for
>>> becoming public.
>>>
>>>
>>> The main idea behind the implementation is to use a portable library
>>> (called libMBD) which can be readily called from a Fortran code. The
>>> library has already been linked to other DFT codes so using it ensures
>>> reproducibility and transferability. Currently our code can be used in the
>>> SCF energy calculations, while using the MBD forces for structure
>>> optimization is still an ongoing project. Since most of the development is
>>> done in the portable library itself, this new feature would only need a
>>> minimal amount of modification in the main code. We are also working on
>>> preparing a well-rounded test suite.
>>>
>>>
>>> We would be grateful if someone, who has experience in building projects
>>> using an external library, could assist us in finding an efficient way of
>>> preparing our code to be compatible with the main release.
>>>
>>>
>>> Kind Regards,
>>> Szabolcs Goger
>>> Szabolcs Goger
>>> Ph.D. student
>>> Department of Physics and Materials Science
>>>
>>> UNIVERSITÉ DU LUXEMBOURG
>>>
>>> CAMPUS LIMPERTSBERG
>>> 162a, avenue de la Faïencerie
>>> L-1511 Luxembourg
>>> T +352 46 66 44 6694
>>> szabolcs.goger at uni.lu /www.uni.lu
>>> <https://urldefense.com/v3/__http://www.uni.lu/__;!!P1tgJ-3e!Wb0faV2y6SftYRg3KV3mgtAdi-0a_69XJor6LylnF5qXkcaf3rYa-jaYudHuJ6vdLg$>
>>> / www.tcpunilu.com
>>> <https://urldefense.com/v3/__http://www.tcpunilu.com/__;!!P1tgJ-3e!Wb0faV2y6SftYRg3KV3mgtAdi-0a_69XJor6LylnF5qXkcaf3rYa-jaYudG0jk8qWA$>
>>>
>>>
>> _______________________________________________
>> developers mailing listdevelopers at lists.quantum-espresso.orghttps://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/developers__;!!P1tgJ-3e!Wb0faV2y6SftYRg3KV3mgtAdi-0a_69XJor6LylnF5qXkcaf3rYa-jaYudHo49vfeA$
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20201117/7e643644/attachment-0001.html>