[Ifeffit] Artemis and atoms.inp/feff.inp files

Bruce Ravel ravel at phys.washington.edu
Fri Sep 10 10:00:57 CDT 2004


Hi folks,

This morning, a user pointed out an interesting problem in any version
of Artemis up to and including 0.7.010.  I thought I should mention it
on the list because I would be surprised if no one else runs into
this particular issue.

Artemis currently does no error checking to determine if an atoms.inp
file is actually an atoms.inp file.  Similarly Artemis does no error
checking to confirm the feff-ness of a feff.inp file.  This is a
problem because there are separate menu entries in the File menu for
importing atoms.inp and feff.inp file.  Different things happen when
you select these two items.  If you choose the wrong kind of file,
Artemis will get confused trying to read one file type as the other
file type.  This will lead to lots of error messages and may result in
project files that cannot be saved and re-read by Artemis.

Currently there is no better solution than to be sure that, when you
intend to import a feff.inp file. you select a feff.inp file and,
when you intend to import an atoms.inp file, you select an atoms.inp
file.  If you make this mistake, the best solution may be to quit
Artemis and try again.

Clearly this is an untenable situation.  Building enough intelligence
into Artemis to distinguish between atoms.inp and feff.inp files is
now high on my to-do list.

B

-- 
 Bruce Ravel  ----------------------------------- ravel at phys.washington.edu
 Code 6134, Building 3, Room 405
 Naval Research Laboratory                          phone: (1) 202 767 2268
 Washington DC 20375, USA                             fax: (1) 202 767 4642

 NRL Synchrotron Radiation Consortium (NRL-SRC)
 Beamlines X11a, X11b, X23b
 National Synchrotron Light Source
 Brookhaven National Laboratory, Upton, NY 11973

 My homepage:    http://feff.phys.washington.edu/~ravel 
 EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/




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