<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><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">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></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_-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_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644Signature">
<div id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644divtagdefaultwrapper" dir="ltr">
<p><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols" color="black"><span id="gmail-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 Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols" color="black"><br>
</font></div>
<div style="margin-top:0px;margin-bottom:0px"><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI
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 Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols" color="black">Szabolcs
Goger<br>
</font></div>
<font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI
Symbol,Android Emoji,EmojiSymbols" color="black">
<div id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644Signature">
<div id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644divtagdefaultwrapper"><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI Symbol,Android
Emoji,EmojiSymbols" color="black"><span id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644divtagdefaultwrapper" style="font-size:12pt">
<div><font style="font-family:Tahoma,serif,"EmojiFont"" size="1" face="Tahoma"><span style="font-size:13px">
<div style="background-color:white;margin-top:0px;margin-bottom:0px"><font size="2"><span style="background-color:white"><font color="#7F7F7F"><font face="Segoe
UI,sans-serif,serif,EmojiFont">Szabolcs
Goger</font></font><br>
</span></font></div>
<div style="background-color:white;margin-top:0px;margin-bottom:0px"><font size="2"><span style="background-color:white"><font color="#7F7F7F"><font face="Segoe
UI,sans-serif,serif,EmojiFont">Ph.D.
<font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe
UI Symbol,Android
Emoji,EmojiSymbols" color="black">
<font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe
UI Symbol,Android
Emoji,EmojiSymbols" color="black"><span id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644divtagdefaultwrapper" style="font-size:12pt"><font style="font-family:Tahoma,serif,"EmojiFont"" size="1" face="Tahoma"><span style="font-size:13px"><font size="2"><span style="background-color:white"><font color="#7F7F7F"><font face="Segoe UI,sans-serif,serif,EmojiFont">student</font></font></span></font></span></font></span></font></font></font></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#444444"><span style="font-size:10pt">
<br>
</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#7F7F7F"><span style="font-size:9pt">Department
of Physics and Materials
Science</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#444444"><span style="font-size:9pt"><br>
</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#444444"><span style="font-size:9pt"><br>
</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#7F7F7F"><span style="font-size:9pt">UNIVERSITÉ
DU LUXEMBOURG</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#444444"><span style="font-size:9pt"><br>
</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#444444"><span style="font-size:9pt"><br>
</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#7F7F7F"><span style="font-size:9pt">CAMPUS
LIMPERTSBERG</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#444444"><span style="font-size:9pt"><br>
</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#7F7F7F"><span style="font-size:9pt">162a,
avenue de la Faïencerie</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#444444"><span style="font-size:9pt"><br>
</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#7F7F7F"><span style="font-size:9pt">L-1511
Luxembourg</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#444444"><span style="font-size:9pt"><br>
</span></font><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#7F7F7F"><span style="font-size:9pt">T +352
46 66 44 6694<font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe
UI Symbol,Android
Emoji,EmojiSymbols" color="black"><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe
UI Symbol,Android
Emoji,EmojiSymbols" color="black"><span id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644divtagdefaultwrapper" style="font-size:12pt"><font style="font-family:Tahoma,serif,"EmojiFont"" size="1" face="Tahoma"><span style="font-size:13px"><font size="2"><span style="background-color:white"><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#7F7F7F"><span style="font-size:9pt"><br>
</span></font></span></font></span></font></span></font></font></span></font></span></font></div>
<div style="background-color:white;margin-top:0px;margin-bottom:0px"><font size="2"><span style="background-color:white"><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#7F7F7F"><span style="font-size:9pt"><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe
UI Symbol,Android
Emoji,EmojiSymbols" color="black"><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe
UI Symbol,Android
Emoji,EmojiSymbols" color="black"><span id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644divtagdefaultwrapper" style="font-size:12pt"><font style="font-family:Tahoma,serif,"EmojiFont"" size="1" face="Tahoma"><span style="font-size:13px"><font size="2"><span style="background-color:white"><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#7F7F7F"><span style="font-size:9pt"><a href="mailto:szabolcs.goger@uni.lu" target="_blank">szabolcs.goger@uni.lu</a> /</span></font></span></font></span></font></span></font></font></span></font></span></font><span style="background-color:white"><a href="https://urldefense.com/v3/__http://www.uni.lu/__;!!P1tgJ-3e!Wb0faV2y6SftYRg3KV3mgtAdi-0a_69XJor6LylnF5qXkcaf3rYa-jaYudHuJ6vdLg$" rel="noopener noreferrer" id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644LPNoLP" target="_blank"><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont"><span id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644LPNoLP" style="font-size:9pt;background-color:white" lang="en-US">www.uni.lu</span></font></a><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont" color="#7F7F7F"><span style="font-size:9pt;background-color:white" lang="en-US"> / </span></font><a href="https://urldefense.com/v3/__http://www.tcpunilu.com/__;!!P1tgJ-3e!Wb0faV2y6SftYRg3KV3mgtAdi-0a_69XJor6LylnF5qXkcaf3rYa-jaYudG0jk8qWA$" rel="noopener noreferrer" id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644LPNoLP" target="_blank"><font size="2" face="Segoe
UI,sans-serif,serif,EmojiFont"><span id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644LPNoLP" style="font-size:9pt;background-color:white" lang="en-US">www.tcpunilu.com</span></font></a></span></div>
</span></font><font style="font-family:Tahoma,serif,"EmojiFont"" size="1" face="Tahoma"><span style="font-size:13px">
</span></font></div>
</span></font><font size="3" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple
Color Emoji,Segoe UI
Emoji,NotoColorEmoji,Segoe UI Symbol,Android
Emoji,EmojiSymbols" color="black"><span id="gmail-m_-151396282416590616gmail-m_3995137766580691417gmail-m_-8205997116560823261gmail-m_-5885954986347308202gmail-m_8693431829795711644divtagdefaultwrapper" style="font-size:12pt"></span></font></div>
</div>
</font><br>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________
developers mailing list
<a href="mailto:developers@lists.quantum-espresso.org" target="_blank">developers@lists.quantum-espresso.org</a>
<a href="https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/developers__;!!P1tgJ-3e!Wb0faV2y6SftYRg3KV3mgtAdi-0a_69XJor6LylnF5qXkcaf3rYa-jaYudHo49vfeA$" target="_blank">https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/developers__;!!P1tgJ-3e!Wb0faV2y6SftYRg3KV3mgtAdi-0a_69XJor6LylnF5qXkcaf3rYa-jaYudHo49vfeA$</a>
</pre>
</blockquote>
</div>
</blockquote></div>
</blockquote></div>