This repo contains some notes and records from this BoF session! PR's to update it are welcome, but please get involved with the conversations and development efforts too (see below)!
See also:
- JuliaMolSim github org
- Join our Slack workspace
- Handling units
- Julia needs new units packages which don't overuse types
- This is way more general than chem/mat. sci. (agreed)
- A common interface for atoms, molecules, lattices, crystals ?
- Common parameters (structures, basis sets, ...) ?
- Interesting external packages to integrate (ASE, Chemfiles, MolSSI, Lammps, ...) ?
- Inter-code communication ?
Several concepts for generic interfaces were proposed, which I've split out into separate documents...