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A Python library to crack crystals

Project description

Soprano is a Python library developed and maintained by the CCP for NMR Crystallography as a tool to help scientists working with crystallography and simulations to generate, manipulate, run calculations on and analyse large data sets of crystal structures, with a particular attention to the output of ab-initio random structure searching, or AIRSS. (https://www.mtg.msm.cam.ac.uk/Codes/AIRSS)

It provides a number of functionalities to help automate many common tasks in computational crystallography.

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