<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><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 class="gmail-aCOpRe"><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 class="gmail-aCOpRe"><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 class="gmail-aCOpRe"><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 class="gmail-aCOpRe"><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="http://make.inc.in">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">
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<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_-5885954986347308202gmail-m_8693431829795711644Signature">
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<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>
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