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Added support for parsing MD calculations #3402

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Run time

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Job	Run time
tests (3.11)	2m 7s
pre-commit	24s
tests (3.13)	4m 48s
tests (3.10)	2m 26s
tests (3.12)	1m 35s
tests (3.14)	1m 36s
	12m 56s