[QE-developers] proper directory delimiters under windows

[Josh Lipton-Duffin]

Hello Paolo, thank you for your reply.

The binaries were downloaded from https://github.com/advancesoftcorp/espresso/releases, this is the version linked to from the Quantum Espresso download page (https://www.quantum-espresso.org/download) perhaps they have designed a custom app for GUI that does not have the same issue as Burai?

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…

Regards,
-jld

--
Assoc. Professor Josh Lipton-Duffin  |  Principal Research Fellow for Surface Science
Institute for Future Environments (IFE) | Central Analytical Research Facility (CARF)
Queensland University of Technology (QUT)
Address: Level 6, P Block, Gardens Point campus, 2 George St Brisbane QLD 4000
Tel: +61 7 3138 0762 | |  Email: josh.liptonduffin at qut.edu.au | Web: www.qut.edu.au/ife/carf
Please consider the environment before printing this email
CRICOS No: 00213J

From: Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Wednesday, 21 October 2020 1:56 AM
To: General discussion list for Quantum ESPRESSO developers <developers at lists.quantum-espresso.org>
Cc: Josh Lipton-Duffin <josh.liptonduffin at qut.edu.au>
Subject: Re: [QE-developers] proper directory delimiters under windows

Hi, where do precompiled binaries come from and how are they compiled?
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.

Paolo

On Tue, Oct 20, 2020 at 11:54 AM Josh Lipton-Duffin <josh.liptonduffin at qut.edu.au<mailto:josh.liptonduffin at qut.edu.au>> wrote:
Dear QE Developers,

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.

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

pseudo_dir  = "C:/Users/me/QE/pseudos"

however, this is syntactically incorrect on windows operating systems, as the accepted convention should use a backslash as a directory separator, eg.

pseudo_dir  = "C:\Users\me\QE\pseudos"

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.

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.

Best regards from Australia,
-jld

--
Assoc. Professor Josh Lipton-Duffin  |  Principal Research Fellow for Surface Science
Institute for Future Environments (IFE) | Central Analytical Research Facility (CARF)
Queensland University of Technology (QUT)
Address: Level 6, P Block, Gardens Point campus, 2 George St Brisbane QLD 4000
Tel: +61 7 3138 0762 | |  Email: josh.liptonduffin at qut.edu.au<mailto:josh.liptonduffin at qut.edu.au> | Web: www.qut.edu.au/ife/carf<http://www.qut.edu.au/ife/carf>
Please consider the environment before printing this email
CRICOS No: 00213J

_______________________________________________
developers mailing list
developers at lists.quantum-espresso.org<mailto:developers at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/developers<https://urldefense.com/v3/__https:/lists.quantum-espresso.org/mailman/listinfo/developers__;!!NVzLfOphnbDXSw!RYnXHn3GhqyaflR_yOVZQpGxbdckuyApTrCzQ7igUyUQ8txQJ34lyEVZSlkjXGU-liN2vDSMcds$>


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20201021/ad953bea/attachment-0001.html>