Piecewise linear MD temperature schedule

[Chronum94]

This is a feature request for piecewise linear temperature schedule for the JaxMD calculator.

This is a common MD temperature schedule that I don't think is possible right now with the JaxMD calculator in apax.

Could in principle be done by adding a temperature_schedule config keyword (and corresponding class) with the current one being a specialization liek ConstantTemperatureSchedule, and new one being PiecewiseLinearTemperatureSchedule (piecewise_linear keyword?)

For the PLTS case, one could let the temperatures be a list of floats and have a list of floats for the endpoint temperatures of each linearly interpolated segments

So something like:

temperature_schedule: piecewise_linear
    temperatures: [100, 3000, 2500, 300]
    times_in_ps: [0.0, 100.0, 400.0, 500.0]

Would start at 100K go to 3k K over 100 ps, etc etc.

[M-R-Schaefer]

Hi Chronum,

thanks for reaching out. This should be relatively easy to implement.
It is also something that could be useful for our LotF applications since sampling with jaxmd is quite a bit more efficient.
I'll see if I can get it done some time this week.

Best

[M-R-Schaefer]

added in #318