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Resolve "BUG: WL simulations can become trapped when en energy window is specified."

Joakim Brorsson requested to merge 501-bug-wl-simulations-can-become-trapped-when-en-energy-window-is-specified into master

Description

The purpose of this MR is to introduce features that allows one to run WL simulations for specified energy limits energy_limit_left (E_{left}) and energy_limit_right (E_{right}) without any risk that these become "trapped" during intial search to find the window. The reason why this might occur is tha trial moves between states with energy E_{cur} and E_{new} are, currently, rejected if E_{cur} < E_{left} and E_{new} < E_{cur} or E_{cur} > E_{right} and E_{new} > E_{cur}.

Summary of changes

  • The strict criteria that restricts the trial step when searching for the energy window has been replaced with a soft version that instead means that a given move is more likely to be accepted if it reduces the distance to either of the energy limits.
  • The tests have been updated so that these include a case where the soft criteria are sure to reject a move.

To consider

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Please make sure

  • all new code is tested (and works obviously)
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  • examples in the documentation use doctest (both sphinx and docstrings)
  • code that is commented out should be removed (unless there are very good reasons not to)
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Closes #501 (closed)

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