[Ifeffit] Scripting - Python

[Matt Newville]

Hi Andrew,

Sorry for not keeping these more up-to-date.  I posted windows
installers for Python 2.6 and Python 2.7 (sorry, no Python 3 support
yet) at
   http://cars.uchicago.edu/~ifeffit/src/PythonWrapper/

I'll update the links on the wiki.

Note that to use these well (especially for plotting fonts and colors
to work), you may have to run C:\Program
Files\Ifeffit\bin\use_ifeffit.bat, or otherwise set the environmental
variables given in that file.

Cheers,

--Matt


On Wed, Jul 13, 2011 at 10:41 AM, Andrew Korinda
<a-korinda at northwestern.edu> wrote:
> 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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