[Ifeffit] Atoms error message

Bruce Ravel bravel at anl.gov
Wed Mar 7 13:36:56 CST 2007

On Wednesday 07 March 2007 08:58, Øystein Prytz wrote:
> Hello!
> I recently installed Ifeffit on my WinXp machine in order to run the
> Atoms program locally. However, when I try to run it, I get the
> following error message:
> M:\>atoms
> can't open \share\perl\Xray\space_groups.db: No such file or directory
> at /PerlA
> pp/Xray/Xtal.pm line 116
> BEGIN failed--compilation aborted at atoms line 44.
> which is weird, since there is a directory
> C:\Program Files\Ifeffit\share\perl\Xray\
> which contains the space_groups.db file. Do you have any suggestions as
> to what might be wrong?

Hi Øystein,

I am CCing my answer to the Ifeffit mailing list.

It's not so weird.  The icons and Start menu entries that Ifeffit
installs do not point directly at the executables.  Rather they point
at BAT files that set some environment variables, then run the

If you want to run any of the programs from the DOS command line, you
need to set those environment variables i some other way.  When I
build my codes, I start by running a BAT file with these lines:

  SET IFEFFIT_DIR=C:\Program Files\Ifeffit

Without those set, you will not be able to run the codes successfully
from the command line.

> PS: it seems the WebAtoms page is malfunctioning, I get a "HTTP 500
> Internal server error".

Yup.  That was discssed on the Ifeffit mailing list starting here:

and continuing as the first few messages in February:


See the whole thread for the discussion and work-around.  It seems as
though the simplest work-around is to delete the stuff in the titles

Fixing this is on my list of things to do, but it hasn't happened yet.


 Bruce Ravel  ---------------------------------------------- bravel at anl.gov

 Molecular Environmental Science Group, Building 203, Room E-165
 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007

 Argonne National Laboratory         phone and voice mail: (1) 630 252 5033
 Argonne IL 60439, USA                                fax: (1) 630 252 9793

 My homepage:    http://cars9.uchicago.edu/~ravel 
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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