[QE-developers] Interfacing MBD library to QEspresso

[Hsin-Yu Ko]

Dear Daniele,

Szabi and I have been working on patching `libmbd` for a non-cmake version
to be compliant with the current build system in QE; we just got a
tentative public version (with documentation and a test-suite case `pw_vdw/
vdw-mbd.in` prepared). The repo (https://gitlab.com/szabi_public/q-e)
passes the Gitlab pipelines (build:cp, build:pw, build:ph, and build:pgi)
except for build:cmake-gnu. We wonder if we could use your kind help to
enable this remaining CMake build feature. Could you please let us know?
Thank you so much!

Best,
Hsin-Yu and Szabi



On Tue, Nov 17, 2020 at 9:22 AM Hsin-Yu Ko <hk945 at cornell.edu> wrote:

> 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$>
>>>>
>>>>
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