Avogadro will again be part of Google Summer of Code 2023 through the Open Chemistry project.
Both myself and other developers will be happy to help mentor interested contributors - either students or those new to open source development. You do not need to be familiar with Avogadro code.
If this sounds interesting, you can check out:
If you know of students or anyone interested in earning $$ this year writing code for chemistry, please let them know of this opportunity.
Applications open March 20th to April 4th, but we are happy to work with interested contributors draft proposals now.
1 Like
Personally, I would love to see some work on a few possible ideas:
-
Python scripting - both to use Avogadro in Python scripts (e.g., make screenshots of all of these molecule files or render this trajectory to GIF) and to record and run scripts in the Avogadro GUI.
-
Improved Rendering - last summer’s projects made great improvements on the render quality with live shadows and ambient occlusion. I’d love to see more work on our graphics shaders.
-
Improved Selection and Find-And-Replace - ways to help build more complex structures with improved selection operations and find-and-replace commands (e.g., doping or random substitutions, changing functional groups, etc.)
-
Comp Chem Repository Server - there’s a huge need for organizing, searching, and storing computational results either for an internal group server or an external repository.
-
Active Learning Bayesian Optimizer - why can’t the geometry optimizer know the best bond lengths and angles and just “jump” there? Can the optimizer learn over time? We’ve proven that Bayesian optimization works well for global optimization of conformers and want to show it works for local optimization and saves time on large molecules.
I’m curious, of course, if anyone on here has ideas for projects… things to make the builder better? Things to interface with new programs? Other ideas?