search

brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
31 stars 0 forks source link

Defining the package's unit system #143

Closed brainandforce closed 1 year ago

brainandforce commented 1 year ago

Right now, the only units defined for the package are length - basis vectors are assumed to be given in angstroms. Most quantum chemistry packages use Hartree atomic units by default. Finalizing this choice is something I want to do before a 0.1 release.

I've considered a Unitful.jl integration, but that may have to wait until version 0.2. (Also, there's nothing stopping anyone from using Unitful data in the datagrid types exported by Electrum)

brainandforce commented 1 year ago

Based on discussions with other contributors, I'm going to settle on moving the unit system of the package from angstroms to bohr (and other Hartree atomic units).

brainandforce commented 1 year ago

Solved with #163