6.12 Popular EXAFS Software
Here I have to break my rule about providing links to websites. Several sites
maintain lists of popular EXAFS analysis software packages and links to their
distribution sites. Two of the best are:
ESRF. XAFS Software page: http://www.esrf.eu/computing/scientific/exafs/
intro.html
IXAS (International X-ray Absorption Society). The society web page maintains
a variety of resources for X-ray scientists: https://www.ixasportal.net
6.12.1 Theory Packages
In the 1990s, the three most popular packages for theoretical EXAFS predictions
were FEFF, GNXAS, and EXCURVE. The latter went commercial, became very
expensive, and is now essentially dormant. GNXAS is free and FEFF has a modest
licensing fee.
1. FEFF (Full Multiple Scattering). http://feff.phys.washington.edu
2. GNXAS (Full Multiple Scattering) A complete theory package maintained by
XAS group at U. Camerino in Italy [251]. The research behind GNXAS was
coordinated by C. R. Natoli and the code was mainly written by A. Filipponi.
http://gnxas.unicam.it/pag_gnxas.html
6.12.2 Analysis and Fitting Packages
1. IFEFFIT. One of the original analysis programs to interface with FEFF theory
package. http://cars9.uchicago.edu/ifeffit/Ifeffit
2. Larch. A Python-based set of EXAFS analysis tools that replaces IFEFFIT. It
contains much more. http://cars.uchicago.edu/xraylarch/
3. Demeter. “A comprehensive system for processing and analyzing X-ray Absorption Spectroscopy data”. [252] http://bruceravel.github.io/demeter/
4. EXAFSPAK. One of the earliest analysis packages, started as individual subroutines by Tom Eccles in the Hodgson group, transferred to an IBM mainframe
by SPC, and subsequently expanded and fully integrated by Graham George.
[253] http://www-ssrl.slac.stanford.edu/~george/exafspak/exafs.htm
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6 X-ray Absorption and EXAFS
Here I have to break my rule about providing links to websites. Several sites
maintain lists of popular EXAFS analysis software packages and links to their
distribution sites. Two of the best are:
ESRF. XAFS Software page: http://www.esrf.eu/computing/scientific/exafs/
intro.html
IXAS (International X-ray Absorption Society). The society web page maintains
a variety of resources for X-ray scientists: https://www.ixasportal.net
6.12.1 Theory Packages
In the 1990s, the three most popular packages for theoretical EXAFS predictions
were FEFF, GNXAS, and EXCURVE. The latter went commercial, became very
expensive, and is now essentially dormant. GNXAS is free and FEFF has a modest
licensing fee.
1. FEFF (Full Multiple Scattering). http://feff.phys.washington.edu
2. GNXAS (Full Multiple Scattering) A complete theory package maintained by
XAS group at U. Camerino in Italy [251]. The research behind GNXAS was
coordinated by C. R. Natoli and the code was mainly written by A. Filipponi.
http://gnxas.unicam.it/pag_gnxas.html
6.12.2 Analysis and Fitting Packages
1. IFEFFIT. One of the original analysis programs to interface with FEFF theory
package. http://cars9.uchicago.edu/ifeffit/Ifeffit
2. Larch. A Python-based set of EXAFS analysis tools that replaces IFEFFIT. It
contains much more. http://cars.uchicago.edu/xraylarch/
3. Demeter. “A comprehensive system for processing and analyzing X-ray Absorption Spectroscopy data”. [252] http://bruceravel.github.io/demeter/
4. EXAFSPAK. One of the earliest analysis packages, started as individual subroutines by Tom Eccles in the Hodgson group, transferred to an IBM mainframe
by SPC, and subsequently expanded and fully integrated by Graham George.
[253] http://www-ssrl.slac.stanford.edu/~george/exafspak/exafs.htm
164
6 X-ray Absorption and EXAFS