Change timestep, temperature, and pressure to timestep_fs, temperature_K, pressure_bar.
Change the units of pressure to bar rather than GPa. I find GPa very confusing? Why would we use GPa here?
Disable all automatic unit conversions and logging. Assume that if the user is supplying an ASE keyword then they know what they're doing. We take the keyword as-is. We also don't deal with deprecated keywords. That's on them.
Don't convert the ASE parameters in the schema. We leave everything as-is.
The idea is that we are not implementing a set of "quacc units" here. We are just providing some higher level conveniences in the recipes so users can supply a more practical set of units that works for them. Everything else though, we aren't touching.
Summary of Changes
timestep,temperature, andpressuretotimestep_fs,temperature_K,pressure_bar.The idea is that we are not implementing a set of "quacc units" here. We are just providing some higher level conveniences in the recipes so users can supply a more practical set of units that works for them. Everything else though, we aren't touching.
Tests will fail because I have not updated them.