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Rethinking thermostats#78

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J-Hizzle wants to merge 11 commits intoXzzX:mainfrom
J-Hizzle:rethinking-thermostats
Open

Rethinking thermostats#78
J-Hizzle wants to merge 11 commits intoXzzX:mainfrom
J-Hizzle:rethinking-thermostats

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@J-Hizzle
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Solves #62.

I

  1. deleted the former BBK-like implementation in LangevinThermostat.cpp;
  2. implemented a local thermostatting scheme in the BAOAB VelocityVerletLangevinThermostat.cpp;
  3. Generalized the VelocityVerlet and VelocityVerletLangevinThermostat schemes in the newly implemented UpdateSteps.hpp module.

A user may now built their own integrator by combining the drift, kick and Ornstein Uhlenbeck update steps or even add new update steps if necessary.

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