FeffDB: A database of EXAFS calculations#
FeffDB is an SQLite3 database storing selected EXAFS calculations from the Feff program, and a Python library to read, write, and work with this database. The motivation for Feff DB is to provide “first-shell EXAFS” calculations for many common ligands or atom pairs that these can be browsed and re-used without having to setup and run Feff. An important use-case for this is semi-automated analysis of EXAFS data.
FeffDB is still in active, pre-release development. It is being developed by
Samantha Liao, Cornell University, https://orcid.org/0009-0006-7803-4106
Juanjuan Huang, Argonne National Laboratory, https://orcid.org/0000-0002-5801-9754
Nina Andrejevic, Argonne National Laboratory, https://orcid.org/0000-0002-8648-5859
Yanna Chen, Canadian Light Source, https://orcid.org/0000-0001-7937-4395
Matthew Newville, The University of Chicago, https://orcid.org/0000-0001-6938-1014
Shelly Kelly, Argonne National Laboratory, https://orcid.org/0000-0001-8996-628X
In principe, the database could be used from languages other than Python. This is not currently supported here, but we welcome discussion of that possibility.
A note on the name: We mean “FeffDB” to mean “The database (DB) of EXAFS calculations that come from the program Feff”. But “FEFFDB” also turns out to be a triple of hexidecimal numbers ((254, 255, 219) in decimal), which means “FEFFDB” can be used as a color, bright yellow. In the X11 color scheme, the closest color is “Corn Silk”. According to https://colorkit.co/color/feffdb/, it can be called “Parmesan”, and https://www.schemecolor.com/hex/feffdb calls it “Moon Glow”. We like all of these names as synonyms for FeffDB.