<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><div>Hi Daniele,</div><div><br></div><div>Thank you so much for your help. We really appreciate it!</div><div><br></div><div>Best,</div><div>Hsin-Yu<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 20, 2020 at 12:22 PM Daniele Cesarini <<a href="mailto:d.cesarini@cineca.it">d.cesarini@cineca.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Dear Hsin-Yu and Szabi,</p>
<p>I will take a look in the week end, I will report you back.</p>
<p>Best,<br>
Daniele<br>
</p>
<div>On 20/11/20 18:00, Hsin-Yu Ko wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Daniele,</div>
<div><br>
</div>
<div>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/<a href="https://urldefense.com/v3/__http://vdw-mbd.in__;!!P1tgJ-3e!Q88m3i-9H7v5sXetSNpUQcH6PcwtZg1FSvNLqNzOtSYxgnk0Y8sW7gTdLh-IJzXb3w$" target="_blank">vdw-mbd.in</a>`
prepared). The repo (<a href="https://urldefense.com/v3/__https://gitlab.com/szabi_public/q-e__;!!P1tgJ-3e!Q88m3i-9H7v5sXetSNpUQcH6PcwtZg1FSvNLqNzOtSYxgnk0Y8sW7gTdLh_xiK0xtg$" target="_blank"><span style="text-decoration:underline;color:rgb(0,0,255)">https://gitlab.com/szabi_public/q-e</span></a>)
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!</div>
<div><br>
</div>
<div>Best,</div>
<div>Hsin-Yu and Szabi<br>
</div>
<div>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Nov 17, 2020 at 9:22
AM Hsin-Yu Ko <<a href="mailto:hk945@cornell.edu" target="_blank">hk945@cornell.edu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Sorry, typing it too fast. I meant: "... We
will give it a try and let you know if <b>*we*</b> should
encounter any issues."</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Nov 17, 2020 at
9:19 AM Hsin-Yu Ko <<a href="mailto:hk945@cornell.edu" target="_blank">hk945@cornell.edu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>Dear Paolo and Daniele,</div>
<div><br>
</div>
<div>Thank you so much for your prompt response!
Regarding Paolo's question, libmbd is currently built
using CMake; however, <font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols" color="black">Szabolcs
and I</font> 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).</div>
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>Best Regards,</div>
<div>Hsin-Yu</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Nov 17, 2020
at 8:59 AM Daniele Cesarini <<a href="mailto:d.cesarini@cineca.it" target="_blank">d.cesarini@cineca.it</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Dear Hsin-Yu,</p>
<p>yes, we are working to move on CMake build
system, this is a work-in-progress activity but we
are in a good shape.<br>
</p>
<p>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.</p>
<p>Let me know you if you have questions/problems, I
would happy to help you!</p>
<p>BTW, if you need help just point me to your QE
fork, I can help/assist you.<br>
</p>
<p>Best,<br>
Daniele<br>
</p>
<div>On 17/11/20 14:10, Hsin-Yu Ko wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear All,</div>
<div><br>
</div>
<div>I just wanted to add to <font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols">this
thread some more details: We forked the
official QEF/q-e repo and followed
closely the currently implemented
`ts_vdw` (<span><span>Tkatchenko-Scheffler
van der Waals) procedure.<br>
</span></span></font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols"><span><span><br>
</span></span></font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols"><span><span>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 (<span><span>following
</span></span>FoX library
mechanism):<br>
</span></span></font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols">1. We
(manually) download the most recent
release of the `libmbd` to `archive/` as
a tarball</font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols">2. We
add `libmbd` build procedures (added as
a dependency of `mods`) as `libfox` in
`Makefile` and `<span style="font-family:monospace"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255)">install/extlibs_makefile`<br>
</span></span></font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols">3. We
append the include/library paths to
`IFLAGS`/`LD_LIBS` in `install/<a href="https://urldefense.com/v3/__http://make.inc.in__;!!P1tgJ-3e!Wb0faV2y6SftYRg3KV3mgtAdi-0a_69XJor6LylnF5qXkcaf3rYa-jaYudERPn6btA$" target="_blank">make.inc.in</a>`.</font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols"><br>
</font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols"> 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!<br>
</font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols"><br>
</font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols">Best
Regards,</font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols">Hsin-Yu<br>
</font></font></font></div>
<div><font color="black"><font size="3"><font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols"><br>
</font></font></font></div>
<div>-- <br>
<div dir="ltr">
<div dir="ltr">
<div><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Hsin-Yu
Ko</span></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Postdoctoral
Research Fellow<br>
</span></span></div>
<span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Department
of Chemistry and Chemical Biology<br>
</span></span>
<div><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Cornell
University</span></span></div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Nov
17, 2020 at 7:31 AM Szabolcs GOGER <<a href="mailto:szabolcs.goger@uni.lu" target="_blank">szabolcs.goger@uni.lu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div id="gmail-m_-1138576112001481637gmail-m_3299040992603837896gmail-m_4481972237951273612gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644divtagdefaultwrapper" dir="ltr">
<p>Dear Developers,</p>
<p><br>
</p>
<p>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.<br>
</p>
<p><br>
</p>
<p>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. <br>
</p>
<p><br>
</p>
<p>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. <br>
</p>
<div id="gmail-m_-1138576112001481637gmail-m_3299040992603837896gmail-m_4481972237951273612gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644Signature">
<div id="gmail-m_-1138576112001481637gmail-m_3299040992603837896gmail-m_4481972237951273612gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644divtagdefaultwrapper" dir="ltr">
<p><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
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Symbol,Android Emoji,EmojiSymbols" color="black"><span id="gmail-m_-1138576112001481637gmail-m_3299040992603837896gmail-m_4481972237951273612gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644divtagdefaultwrapper" style="font-size:12pt"></span></font></p>
<div style="margin-top:0px;margin-bottom:0px"><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
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</font></div>
<div style="margin-top:0px;margin-bottom:0px"><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
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Symbol,Android Emoji,EmojiSymbols" color="black">Kind Regards,</font></div>
<div style="margin-top:0px;margin-bottom:0px"><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
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</font></div>
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<pre>_______________________________________________
developers mailing list
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</pre>
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