[QE-developers] Interfacing MBD library to QEspresso

[Hsin-Yu Ko]

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`.

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 / www.tcpunilu.com
>
>
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