Aaron Virshup
Aaron Virshup
Quick CLI tool to open a browser window with the viewer and Dave's orbital viewer from [Autodesk/molecular-simulation-tools#240](https://zube.io/autodesk/molecular-design-applications/c/406) You'll basically run `molview file.pdb orbitals.adsk` (where `orbitals.adsk` is the volumetric data in...
Figure out how to freeze parts of a system, and also rigid body dynamics working in LAMMPS Ideally, figure out ways to speed up the simulations by not calculating internal...
Dave - as preparation to deploy @dane1122 code, we'd love to get your eyes on the underlying C++/Wasm, and get a better idea of how the viewer and simulation code...
What should these be? What are the use cases? What are the necessary inputs from upstream?
Where do the following live? - app definitions - workflow definitions - python-centric workflow tools
Templates should give users a super-easy, streamlined way to create an app by just modifying a tiny bit of code. Along the lines of: 1. `git clone MST` 2. `cp...
CLI: what are the tools? What are their arguments? How do I post-mortem a crashed container? Widget: How can we enhance this with a web interface?
Power user option to control the viewer via pymol syntax. [Examples](http://pymol.sourceforge.net/newman/user/S0220commands.html) Notes: 1. We need to be very careful to ONLY replicate syntax from the open source version. 2. Could...
Create initial infrastructure plan for user accounts, with input from @cojofra, @dionjwa, @PeterRJones, @MalteTinnus and @dhylbert as needed
Depending on the structure we decide, this will likely involve using `pyccc`'s Python-shipping capabilities