Re: [Ifeffit] Scripting - Python

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 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" wrote:

Hi Andrew,

On Mon, Nov 1, 2010 at 12:01 PM, Andrew Korinda 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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