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August Development Update


Since the July update, there has been a lot of activity:


As a reminder, we’re trying to make progress on features for 2.0. A summary is available on GitHub Projects

  • Adarsh has been hard at work on his Google Summer of Code project, implementing visualization, animation, analysis, IO, and now simulation tools for molecular dynamics. The latest efforts include support for biological residues, PDB files, LAMMPS and OpenMM simulation generators.
  • Patrick submitted work in progress towards band structure calculations using the yaehmop extended Hückel tool, including band diagrams.
  • I finished work started here at the University of Pittsburgh on improved workflow scripts that make it really easy to connect Python packages like ase and pymatgen to Avogadro - building nanotubes, slabs, nanoparticles, etc.
  • Work is ongoing for a new force field framework, including support for energies and gradients from external programs and Python scripts (e.g., your favorite program or neural net).

Help Needed

I’m pleased to say that the number of new contributors has increased. There are a bunch of possible tasks in GitHub for “help wanted” and “good first issues” but we also appreciate suggestions for discussion on the forum or GitHub - even if it’s just a quick bug report: