OK, Dan. You are authorized as a developer who can check code in. Welcome!
All: Dan has offered to help write a CRYSTAL09 input tab for the
application. Others may be joining him from the Dovesi group in Turin. This
will probably require some adaptations to CRYSTAL as well, so we will want
to work closely with that group. (Not sure who exactly will be our point
person for that.)
Dan, please work with the
https://jmol.svn.sourceforge.net/svnroot/jmol/branches/crystal-input/Jmol
branch.
I've created there a class that is the same as the Gaussian page as a
starting point for you. Have fun! Any questions should be directed to "Jmol
Developers" <jmol-developers@lists.sourceforge.net>, where others can chime
in with suggestions and comments.
Bob
On Tue, Sep 6, 2011 at 2:44 PM, Daniel Jones <danieljone...@gmail.com>wrote:
> Hi Bob,
>
> I'm set up on SourceForge, I've used my personal email, unfortunately I
> don't know how much longer I'll be at NAG. Post doc contracts have an
> unfortunate habit of ending.
>
> My sourceforge username is drdanjones.
>
>
> Thanks and kind regards,
> Dan
>
> Great! We have some ideas, I think, about "round tripping" the code so that
>> one can use the output as a basis for another input.
>>
>> First thing to do is get yourself set up as a Jmol developer. Then I will
>> create a branch for you to work on. You can do anything with that you want
>> and not worry about wrecking anything. Once you have something, or if you
>> are stuck, let me know, I will check out your code and see what I can do.
>> You will need Eclipse + SVN. The Jmol Wiki for developers can guide you. I
>> always have trouble with getting that going the first time, but give it a
>> try. So:
>>
>> 1) Get a SourceForge ID name.
>> 2) Let me know you have done that.
>> 3) Download Eclipse and get SVN set up.
>> 4) See if you can check out the branch that I will set up called
>> Jmol_crystal.
>>
>>
>>
>> On Mon, Sep 5, 2011 at 8:55 AM, Daniel Jones <daniel.jo...@nag.co.uk>
>> wrote:
>> Hi Bob,
>>
>> I really enjoyed your talk today. Gave me a few ideas about new
>> ways to
>> use Jmol.
>>
>> You mentioned you would like someone to write a module to write
>> CRYSTAL
>> input files. I'd be interested in giving it a go. I haven't
>> written
>> any Java for a while, but there is a little rattling around the
>> back of
>> my brain!
>>
>> Is there a good place to start? Can I download the source from
>> somewhere and just start hacking? I guess it will be similar in
>> many
>> ways to the same functionality for Gaussian.
>>
>> Thanks and kind regards,
>> Dan
>>
>>
>>
>> ________________________________________________________________________
>> The Numerical Algorithms Group Ltd is a company registered in
>> England
>> and Wales with company number 1249803. The registered office is:
>> Wilkinson House, Jordan Hill Road, Oxford OX2 8DR, United Kingdom.
>>
>> This e-mail has been scanned for all viruses by Star. The service
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>>
>> ________________________________________________________________________
>>
>>
>>
>> --
>> Robert M. Hanson
>> Professor of Chemistry
>> St. Olaf College
>> 1520 St. Olaf Ave.
>> Northfield, MN 55057
>> http://www.stolaf.edu/people/hansonr
>> phone: 507-786-3107
>>
>>
>> If nature does not answer first what we want,
>> it is better to take what answer we get.
>>
>> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>>
>> ________________________________________________________________________
>>
>> This e-mail has been scanned for all viruses by Star.
>> ________________________________________________________________________
>>
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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