[Ifeffit] I am looking for a volunteer

[Bruce Ravel]

Hi,

There is a chore that needs to be done that would have an impact far beyond
Ifeffit and friends, but which I don't have time to devote to right now.
Consequently, I am looking for a volunteer to take this on.

OpenBabel (http://openbabel.sourceforge.net/wiki/Main_Page) is a very cool
molecular and chemistry package.  It is a library which allows programs to
easily convert between different file formats for describing molecules and
clusters of atoms -- a chore in what you might call chemoinformatics.  As an
example, a program using OpenBabel can import a file from the Protein Data
bank and export an input cartesian file for Gaussian.  OpenBabel supports 70+
file formats for this conversion process
(http://openbabel.sourceforge.net/wiki/Category:Formats).

One format OpenBabel does not support is feff.inp.  I trust it is not hard to
imagine how useful it would be to be able to easily convert cartesian data in
some other format into valid input to Feff.  Any program using OpenBabel
(http://openbabel.sourceforge.net/wiki/Related_Projects) would immediately be
able to generate feff.inp files.  And because there is a perl wrapper for
OpenBabel, Artemis would be able to import virtually any kind of cartesian
data.  Super cool!

OpenBabel is written in C++ and comes with very clear instructions
(http://openbabel.sourceforge.net/wiki/HowTo:Add_A_New_File_Format) on how to
add file formats.

I would like someone to volunteer to write, test, and document format code for
feff.inp files.  I am happy to give advice in the design phase and to help
with testing.

I think this is a highly rewarding project in the sense that the ratio between
the impact on the Feff-using community and the time required for taking on
this chore will be quite high.

B

-- 
 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

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