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3 Commits

Author SHA1 Message Date
Alyn James
d4b43ff9f8 spectral routines update 2023-04-14 23:43:23 +01:00
AlynJ
c202286341
Elk Transport code and subsequent updates (#229) 
* elk-transport
* minor updates
* specify explicitly fortran compiler and python exe in CMAKE

Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
 2023-01-04 17:16:57 -05:00
AlynJ
ce4aed3551
elk-interface bug fixes (#228) 
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
 2022-11-10 11:11:28 -05:00