GitLab

* Fix leaked variable causing spurious template constraint assignment (#5236)

* fix 5234 and add test

* clean up docstring and standardize test name

* Take line search energy difference on CPU before reducing precision (#5242)

* Avoid multiple forces running on the worker thread at once (#5243)

* Fixed pressure calculation in MOnteCarloFlexibleBarostat (#5251)

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Co-authored-by: Jeff Wagner <jwagnerjpl@gmail.com>
Co-authored-by: Evan Pretti <pretti@stanford.edu>

* Replace SimTK-containing file headers

* Update file headers for new Tinker reader files added

* Added computeCurrentPressure() to MonteCarloBarostat

* Use instantaneous temperature to compute pressure

* Added computeCurrentPressure() to MonteCarloAnisotropicBarostat

* Added computeCurrentPressure() to MonteCarloMembraneBarostat

* Fixed compilation error

* Fixed error in typemap

* Added documentation on computing pressure

* Fixed CUDA compilation errors

* Made test case more robust

* Made a test case more robust

* Added computeCurrentPressure() to MonteCarloFlexibleBarostat

* Fixed compilation error

* More documentation on computing pressure

* Attempt at fixing errors with barostat

* Missing ContextSelector

* Created MonteCarloFlexibleBarostat

* Improved test cases

* Documentation for MonteCarloFlexibleBarostat

* Added a missing include

* Serialization for MonteCarloFlexibleBarostat

* Added MonteCarloFlexibleBarostat to C++ API docs index

* Added citation for MonteCarloFlexibleBarostat

Context into the platform rather than hacked into getRandomNumberSeed...

Someone please check this.

Using a const Vec3& instead of three doubles for the AnisotropicBarostat API.  Still figuring out SWIG issues.

Fixed unit conversion bug in Monte Carlo barostat where pV work was being divided by a factor of AVOGADRO*1e-25 (kJ/mol)/(bar nm^3), rather than multiplied by it.
Checking this bug in since Peter Eastman is on vacation; he should double-check the fix upon return.