optimiser + constraints

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Martin Mayo

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Jan 30, 2015, 10:46:10 AM1/30/15

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Dear diffpy developers,

I'd like to know from you experience how different perform the pdffit2 optimiser and the scipy's least-squares used in diffpycmi.

I am trying to reproduce results obtained by pdfgui with diffpy-cmi (I need to refine PDFs from a python script) and it doesn't seems to behave robust.

I would really appreciate if you can help with adding constraints from space groups in pdffi2 from the command line like in diffpy-cmi (for par in spaceGroupParams.latpars: Fit.addVar(par) ).

Thanks in advance

Martin

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