[DFTB-Plus-User] Switch from brackets to quotations

Fuhrer, Timothy tfuhrer at RADFORD.EDU
Wed Jun 8 19:47:57 CEST 2016

Thank you both so much for your help on this so far.  Based on your replies, I am guessing that the problem is not with our script, but with DFTB+ interfacing with the operating system.  We are using the BCCD Linux based operating system and that may be what is rejecting the curled brace brackets.  We will be meeting with someone from Shodor in a few weeks to try to hammer this out.  I will post when we see anything new.

-----Original Message-----
From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] On Behalf Of Ben Hourahine
Sent: Wednesday, June 8, 2016 5:16 AM
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] Switch from brackets to quotations

Hello Tim,

could you send an example of the input that causes this behaviour to me
off list? As Bálint mentions, the brace brackets are the standard
delimiters in DFTB_in.hsd, apart from some cases of string delimination
 ( <<< "File Name" ) .



On 08/06/16 09:49, Bálint Aradi wrote:
> Dear Tim,
>> I have been trying to run a molecular dynamics simulation using the
>> latest release of DFTB+ for Linux.  I have used some available online
>> scripts as templates for the input and have used suggested scripts from
>> other users via my previous thread on this server.  However, each time I
>> use a script with the enclosures {  }, I am asked by an error message to
>> switch from {  } to '  ' notation.  However, when I try to run it that
>> way, I receive error messages that imply that the program is unable to
>> tell which ' is the open and which is the close for any set of enclosed
>> parameters where one enclosure is inside of another.  Has anyone out
>> there had any experience with converting from {  } parenthetical
>> expressions to '  ' and know what I might be missing?
> Not sure which script you mean, but for sure, the DFTB+ input needs
> correctly paired curly braces. I find it rather strange, if a script
> requires you to convert them to apostrophe. What is the purpose of your
> script? Maybe the task can be also done in other ways using less strange
> scripts...
> Best regards,
>  Bálint
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user


      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/14 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263
DFTB-Plus-User mailing list
DFTB-Plus-User at mailman.zfn.uni-bremen.de

More information about the DFTB-Plus-User mailing list