[Ifeffit] Scripting - Python

[Andrew Korinda]

After a reprieve from XAS work, I'm back at it with a new laptop. In
rebuilding the Ifeffit python package I realized I did not properly
compile all the instructions which would explain why I wasn't getting
things to return to the python shell such as echo messages. I am
currently trying to properly install the Ifeffit wrapper from within
ifeffit-1.2.11c.tar.gz onto Windows 7 and Python 2.7.2. Of course this
has required some tweaks but when I get to "gcc.exe -mno-cygwin
-shared -s build" the install crashes. I believe this has to do with
site_install.py being writing for redhat and I'm not sure how to
modify the directories for windows.

Is there a way around this? I realize I could go back and install
Python 2.5 and run Ifeffit-1.2.win32-py2.5.exe but that does mean
going back and reinstalling every package (numpy, scipy, matplotlib,
etc.) Is there maybe a way to rework Ifeffit-1.2.win32-py2.5.exe so it
can be used on a machine with Python 2.7.2?

Andy Korinda

On Mon, Nov 8, 2010 at 12:36 AM, Andrew Korinda
<a-korinda at northwestern.edu> wrote:
> Thanks for the help. Sorry it took so long to report back but I can only do
> must of my work on this on weekends. The corrected code worked great and I'm
> moving forward again. No message was given when the code wasn't working.
>
> Andy Korinda
>
> On Nov 1, 2010 1:55 PM, "Matt Newville" <newville at cars.uchicago.edu> wrote:
>
> Hi Andrew,
>
> On Mon, Nov 1, 2010 at 12:01 PM, Andrew Korinda
> <a-korinda at northwestern.edu> wrote:
>> I'm looking t...
>
> This is almost certainly due to space in the filename, and is really
> more of a problem with the fortran than python (or perl for that
> matter).  That is, with a space in the file name, you should
> explicitly use
>    read_data(file=...., group=...)
>
> This should work better::
>    import Ifeffit
>    iff = Ifeffit.Ifeffit()
>
>    ret = iff.ifeffit("read_data(file=C:\Program
> Files\Ifeffit\examples\Ifeffit\data\cu.xmu, group=c)")
>
> If it doesn't, let use know.
>
>> >From this experience I have some questions:
>>
>> ~First does anyone have some debugging tips for ...
>
> There should have been a printed message that might have altered you
> that the file hadn't been read in correctly:
>   *** read_data: no file name given!
>
> was that message not given?
>
>> ~Secondly, Does anyone have any example Python scripts for Ifeffit
>> that they would like to shar...
>
> I sort of deliberately have left the base Ifeffit python module
> bare-bones.  It would certainly be possible to add more functionality
> to that, or distribute add-on packages.  It sort of depends what
> people would find desirable.
>
> I have many example scripts using Ifeffit + Python, mostly scripts,
> not documented, reliable code.  Of course, there is also sixpack.  I
> had some older GUIs as well.  Would it be helpful to add some small
> examples on a wiki page?
>
>> ~Finally, would I be better off coding in Perl and using Demeter?
>
> That's a difficult question.  The relative merits of Perl v Python are
> sort of a topic all on their own.  For what it's worth, I believe
> (far) more people have used Python than Perl, but several very notable
> Ifeffit programs are written in Perl ;).
>
> --Matt
>
> PS: The next version of Ifeffit will be in python.   Progress is slow,
> and when it will start to look like an EXAFS analysis program is a
> fair question.  It probably shouldn't sway your decision much.
>
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