REST max temperature from CLI

[ijpulidos]

Currently perses REST capabilities are not being used in the small molecule pipeline from CLI. One quick way to do this is passing a configuration option from the YAML file to be used as t_max when setting up the sampler in

perses/perses/app/setup_relative_calculation.py

Line 698 in 53c61b8

hss[phase].setup(n_states=n_states, n_replicas=n_replicas, temperature=temperature,

This would allow sampling using REST in the small molecule pipeline, which might be something that we would like to have and experiment with in the near future.

[ijpulidos]

We should do the same validation as we do with the other parameters here

perses/perses/app/setup_relative_calculation.py

Line 1076 in 53c61b8

def _generate_htf(phase: str, topology_proposal_dictionary: dict, setup_options: dict):

[zhang-ivy]

We can write a test that checks that the rest lambda values are changing (and between 0 and 1) when we use T_max != 300 K. We can do this by checking state.lambda_rest_bonds where state is one of the non-endstate thermodynamic states (i.e. a state with lambda > 0 or < 1)..