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Deprecate FuSGC, add MCBias, use Traces for general state saving in MC #154

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merged 43 commits into from
Feb 21, 2022

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@lbluque lbluque commented Feb 18, 2022

Summary

  • Deprecated FuSemiGrandEnsemble (now implemented as a bias term). Renamed MuSemiGrandEnsemble to SemiGrandEnsemble.
  • Implemented MCBias interface (from @qchempku2017), and FugacityBias.
  • Renamed MCUshers without the 'er' ending (i.e. Flipper to Flip) to simplify factory construction from string names.
  • Implemented Trace and StepTrace to save (occupancies and general state information for MC steps), only ndarrays can be saved though.

Additional dependencies introduced (if any)

  • Python 3.7 does not work now, should drop support.

Checklist

@lbluque lbluque requested a review from qchempku2017 February 18, 2022 22:57
@lbluque lbluque added the enhancement New feature or request label Feb 19, 2022
@lbluque lbluque merged commit d05c0fa into CederGroupHub:master Feb 21, 2022
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