<div dir="ltr"><div>Once upon a time their binaries worked nicely (unlikely those I compiled with much effort and that did not work the day I used them for a tutorial :-( ). I am going to change "trimcheck" as mentioned in another message, but it will take effect (hopefully) on future binaries only.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Oct 22, 2020 at 1:01 AM Josh Lipton-Duffin <<a href="mailto:josh.liptonduffin@qut.edu.au">josh.liptonduffin@qut.edu.au</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 class="MsoNormal"><span>Hello Paolo, thank you for your reply.<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span>The binaries were downloaded from
<a href="https://github.com/advancesoftcorp/espresso/releases" target="_blank">https://github.com/advancesoftcorp/espresso/releases</a>, this is the version linked to from the Quantum Espresso download page (<a href="https://www.quantum-espresso.org/download" target="_blank">https://www.quantum-espresso.org/download</a>)
perhaps they have designed a custom app for GUI that does not have the same issue as Burai?<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span>I have asked for an ADF trial license to see how their compiled version works. I am not experienced enough to attempt to compile the package under windows myself though…<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span>Regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span>-jld<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">--<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Assoc. Professor Josh Lipton-Duffin | Principal Research Fellow for Surface Science<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Institute for Future Environments (IFE) | Central Analytical Research Facility (CARF)
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Queensland University of Technology (QUT)<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Address: Level 6, P Block, Gardens Point campus, 2 George St Brisbane QLD 4000<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Tel: +61 7 3138 0762 | | Email: <a href="mailto:josh.liptonduffin@qut.edu.au" target="_blank">josh.liptonduffin@qut.edu.au</a> | Web: <a href="http://www.qut.edu.au/ife/carf" target="_blank">www.qut.edu.au/ife/carf</a><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Please consider the environment before printing this email
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">CRICOS No: 00213J<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<div style="border-color:rgb(225,225,225) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0cm 0cm">
<p class="MsoNormal"><b><span lang="EN-US">From:</span></b><span lang="EN-US"> Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>>
<br>
<b>Sent:</b> Wednesday, 21 October 2020 1:56 AM<br>
<b>To:</b> General discussion list for Quantum ESPRESSO developers <<a href="mailto:developers@lists.quantum-espresso.org" target="_blank">developers@lists.quantum-espresso.org</a>><br>
<b>Cc:</b> Josh Lipton-Duffin <<a href="mailto:josh.liptonduffin@qut.edu.au" target="_blank">josh.liptonduffin@qut.edu.au</a>><br>
<b>Subject:</b> Re: [QE-developers] proper directory delimiters under windows<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Hi, where do precompiled binaries come from and how are they compiled? <u></u><u></u></p>
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<p class="MsoNormal">Unfortunately very few people know about compilation on Windows (and one of the few recently moved to a different job :-( ). I remember encountering all kinds of funny problems running on Windows executables compiled with MinGW. They convert
"/" to "\" in the directory name when a file is opened, but "C:" wasn't accepted, if I remember correctly. I am not sure whether a directory name containing "\" is considered to be valid, though. Natively compiled Windows binaries should accept the Windows
syntax for directories, I guess. I know for sure (see the user guide) that it is possible to compile natively on WIndows using PGI 19.10.<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Paolo<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">On Tue, Oct 20, 2020 at 11:54 AM Josh Lipton-Duffin <<a href="mailto:josh.liptonduffin@qut.edu.au" target="_blank">josh.liptonduffin@qut.edu.au</a>> wrote:<u></u><u></u></p>
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<p class="MsoNormal">Dear QE Developers,<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">I am a longtime ‘dabbler’ in QE, having not used the program in too much depth other than a few geometry optimisations. Up until recently I have always interacted with the package
over a unix-like HPC cluster, but have recently found it convenient to run small jobs on a windows desktop.<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">I am using the precompiled binaries (v6.3), and I have noticed that when composing the input file one must specify paths to output files, pseudopotentials, etc using the unix-style
forward slash “/”, eg<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">pseudo_dir = "C:/Users/me/QE/pseudos"<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">however, this is syntactically incorrect on windows operating systems, as the accepted convention should use a backslash as a directory separator, eg.
<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">pseudo_dir = "C:\Users\me\QE\pseudos"<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">The real problem I am having is that Burai, the nice GUI from Japan will construct the input files using the latter convention; however, when pw.exe receives an input file with
this structure it throws an error, unable to parse the directory. This isn’t a problem for Burai on mac or linux platforms, since their directory delimiter is the same as unix.<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">Is it possible to have the windows binary (or, indeed all versions) to recognise either a backslash or a forward slash in the input file as a directory delimiter? I can see where
this might cause problems in escaping characters properly, but from an end-user standpoint it would be easier to move input files across different platforms if either character would work.<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">Best regards from Australia,<u></u><u></u></p>
<p class="MsoNormal">-jld<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">--</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Assoc. Professor Josh Lipton-Duffin | Principal Research Fellow for Surface Science</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Institute for Future Environments (IFE) | Central Analytical Research Facility (CARF)
</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Queensland University of Technology (QUT)</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Address: Level 6, P Block, Gardens Point campus, 2 George St Brisbane QLD 4000</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Tel: +61 7 3138 0762 | | Email:
</span><a href="mailto:josh.liptonduffin@qut.edu.au" target="_blank"><span style="font-size:9pt;font-family:"Helvetica",sans-serif">josh.liptonduffin@qut.edu.au</span></a><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black"> | Web:
</span><a href="http://www.qut.edu.au/ife/carf" target="_blank"><span style="font-size:9pt;font-family:"Helvetica",sans-serif">www.qut.edu.au/ife/carf</span></a><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">Please consider the environment before printing this email
</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:9pt;font-family:"Helvetica",sans-serif;color:black">CRICOS No: 00213J</span><u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
</div>
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<p class="MsoNormal">_______________________________________________<br>
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<p class="MsoNormal"><br clear="all">
<br>
-- <u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12pt">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<u></u><u></u></p>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>