Pull-Request

OpenMM optimisations and bug fixes #89

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Run time

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Job	Run time
build (3.9, linux)	3h 17m 45s
build (3.9, linux)	3h 17m 45s
build (3.10, linux)	3h 22m 34s
build (3.10, linux)	3h 22m 34s
build (3.11, windows)	5h 47m 21s
build (3.11, windows)	5h 47m 21s
build (3.11, linux)	4h 5m 48s
build (3.11, linux)	4h 5m 48s
build (3.11, macos)	1h 34m 11s
build (3.11, macos)	2h 5m 9s
	1d 12h 46m 16s