On Sun, Sep 11, 2016 at 9:26 PM, Patrick Avery <psav...@buffalo.edu> wrote:
> Hey Avogadro community! > > Just wanted to provide an update for GSoC. I was fortunately able to pass! > > I added a lot of features to Avogadro 2 that will probably be helpful for > materials science groups. Here is a list of the primary features I was able > to add: > > > - Added POSCAR (from Vienna Ab Initio Simulation Package) format > reader and writer. This is used by a lot of computational materials science > groups. > - Added an "Import Crystal from Clipboard" feature. This was present > in Avogadro 1 and allows the user to copy a crystal file to their clipboard > and import it from there. It is particularly useful for POSCAR format due > to the way files are named. > - Added a supercell builder. This is helpful for visualization and > situations that require a supercell. > - Added spglib to Avogadro2. Spglib is a library written in C that > allows for many useful crystal operations related to symmetry and space > groups. > - Added space group perception using spglib. > - Added functions using spglib that allow users to primitive reduce a > crystal, conventionalize a crystal, and symmetrize a crystal. > - 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. > > > They're all very interesting and useful features! More detailed > information with pictures can be found in my blog posts: > > http://avogadro2crystals.blogspot.com/2016/06/recently- > those-of-us-in-google-summer.html > > http://avogadro2crystals.blogspot.com/2016/08/end-of-gsoc.html > > > On the GSoC website, my project is here: > > https://summerofcode.withgoogle.com/organizations/6290185763422208/# > 6428631593123840 > > and my final submission was this blog post here: > > http://avogadro2crystals.blogspot.com/2016/08/gsoc-summary.html > > I want to thank Marcus and the Avogadro team for letting me participate > this summer! Looking forward to seeing where Avogadro goes next! > I just got caught up on all this -- great work! It's nice to see these features make it into Avogadro 2!
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