![]() ![]() I'll be discussing a few of the new ones that I have added here.įirst of all, I've added two features called "fill unit cell" and "reduce to asymmetric unit." These two features can be thought of as opposites of one another. I've mostly been adding operations related to crystal space groups for the molecular editor. My blog post after the midterm evaluations was here: #AVOGADRO2 GITHUB CODE#Google Summer of Code 2016 is coming to a close! Fortunately, I've been able to accomplish my primary goals for Avogadro2 and a little more. In addition, tests were made for the majority of these features to demonstrate that they work. Added functions to fill a unit cell by using symmetry operations for a space group, and added functions to reduce a unit cell to its asymmetric unit.Īll of these features are accessible by the user interface so that users may access them as well.Added functions using spglib that allow users to primitive reduce a crystal, conventionalize a crystal, and symmetrize a crystal.Added space group perception using spglib.Spglib is a library written in C that allows for many useful crystal operations related to symmetry and space groups. This is helpful for visualization and situations that require a supercell. It is particularly useful for POSCAR format due to the way files are named. This was present in Avogadro 1 and allows the user to copy a crystal file to their clipboard and import it from there. Added an "Import Crystal from Clipboard" feature.This is used by a lot of computational materials science groups. Added POSCAR (from Vienna Ab Initio Simulation Package) format reader and writer. ![]()
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