This patch moves the cycle code into a member function to make it simple and convenient to run cycle-by-cycle from other code which might be doing extra things between cycles (e.g. in my case a job server which might want to finish the current cycle cleanly to possibly resume later, but switch to a different simulation if the user has changed their config).
It also includes a typo fix for termostat_*_list -> thermostat_*_list variables in the .mdp template. Note this could be breaking for people with a custom .mdp template (they'd also need to fix the typo in their file), so maybe a version bump is warranted.
This patch moves the cycle code into a member function to make it simple and convenient to run cycle-by-cycle from other code which might be doing extra things between cycles (e.g. in my case a job server which might want to finish the current cycle cleanly to possibly resume later, but switch to a different simulation if the user has changed their config).
It also includes a typo fix for
termostat_*_list->thermostat_*_listvariables in the .mdp template. Note this could be breaking for people with a custom .mdp template (they'd also need to fix the typo in their file), so maybe a version bump is warranted.Tests all passing.