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EasyScience / EasyDiffractionLib

Diffraction data analysis library
https://easydiffraction.org
BSD 3-Clause "New" or "Revised" License
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pycrysfml in EasyDiffractionLib #41

Open AndrewSazonov opened 2 years ago

AndrewSazonov commented 2 years ago

The current interface to CrysFML is file-based. The content of a temporary CIF file is regenerated after any change and then that file is read by CrysFML using CFML_api.CIFFile(cif_fname). This approach is not stable and reduces overall performance. It seems that the phase object in CrysFML could also be created programmatically (with minor issues related to multiplicity and site occupancy). This would allow the development of a fileless interface to CrysFML. A jupyter notepad with an example is attached (as PDF) - CFML_fileless.pdf

rozyczko commented 2 years ago

We already have a POC for that. With the new I/O rewrite in EC, this could be a doable project.

rozyczko commented 2 months ago

The current version of the pycrysfml wrapper needs to be added to EasyDiffractionLib.