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>

* Initial implementation of PythonForce

* Continuing implementation of PythonForce

* Tests for PythonForce

* Fix memory leaks

* Documentation for PythonForce

* Fixed incorrect return type

* Fix compilation error on Python older than 3.12

* Handle all dtypes

* Optimizations to PythonForce

* Optimized getPositions()

* Test all platforms

* Fix test failures

* Replace SimTK-containing file headers

* Update file headers for new Tinker reader files added

* Implemented CustomCPPForceImpl

* Documentation for CustomCPPForceImpl

* Attempt at fixing Windows compilation error

* Improved documentation

Changed how kernels get initialized.  StandardMMForceField now has you set the 1-4 interactions explicitly.  CMMotionRemover allows the removal frequency to be set.