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>

* Make reference/CPU minimizer into a kernel

* Add per-platform support for GPU minimization

* Initial implementation of GPU minimization

* Fixes

* Increase robustness when initial gradient is huge

* Handle overflow leading to non-finite values gracefully

* Handle large forces in single precision more robustly

* Optimize kernels

* Fix kernel launch size

* Update banner years

* Don't create MinimizeKernel until first minimization requested

* Make some compile-time constants into kernel arguments

* Consolidate scale calculation kernel

* Condense alpha/beta reduction kernels using atomics

* Condense line search dot kernels with reductions

* Remove a download, and download grad norm separately

* Asynchronously check lbfgs convergence condition

* Restructure line search to avoid download waiting

* Start line search preemptively in case CPU evaluation is not needed

* In rare cases, constraint error might not decrease after one optimization round

* Better handling of unsupported 64-bit atomics, use FLT_MAX

* Pick gradient mode based on GPU vs. CPU evaluation

* Rework getDiff/getScale reduction, remove reduceBuffer

* Older CUDA might not like float hex literals

* Fix error in a comment