[QE-developers] proper directory delimiters under windows

[Paolo Giannozzi]

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.

Paolo

On Thu, Oct 22, 2020 at 1:01 AM Josh Lipton-Duffin <
josh.liptonduffin at qut.edu.au> wrote:

> 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> 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 | Web:
> www.qut.edu.au/ife/carf
>
> Please consider the environment before printing this email
>
> CRICOS No: 00213J
>
>
>
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>
>
>
> --
>
> 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
>


-- 
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
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