Conversion of 0.9.0 to EasyCore/EasyDiffractionLib workflow #16
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Unless we decide on using |
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The new syntax of CIF files will require extensive changes to the |
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Should we keep having EDA completely calculator-agnostic? If so, all the ED/Cryspy CIF conversion functions should be moved to the library. |
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Another issue: consider a proper CIF dict parser for files posted on IUCr page, eg, especially for aliases |
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A major task, that needs to be split into chunks, but smartly.
Unfortunately, the current version relies very heavily on Cryspy-specific datamodel. This needs generalizing and specificity has to be contained to the relevant EasyDiffractionLib
Calculator
andInterface
classes.We need the ability to create
Phases
object required by the libraryWe need the ability to create the
Calculator
object required by the libraryAlso, we need the
Job
object on which profile calculation and fitting will be performed.Loading of CIF files is already implemented in the Library, so
Phases.from_cif_file
andJob.from_cif_file
have to be reused.Beta Was this translation helpful? Give feedback.
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