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Optimize wholemolecules #2594

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Run time

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Job	Run time
codecheck / codecheck	53m 12s
conda / conda (ubuntu-20.04)	12m 20s
conda / conda (macos-12)	23m 20s
docker / docker (fedora39)	20m 4s
docker / docker (rocky8)	23m 18s
linux / linux (-doc-mpi-)	36m 41s
linux / linux (-mpi-)	47m 38s
linux / linux (-coverage-mpi-)	57m 28s
linux / linux (-debug-)	28m 34s
mac / macports	12m 29s
linux / linux (-debug-mpi-)	38m 58s
mac / macports (+allmodules)	24m 25s
linux / linux (-intel-)	44m 27s
linux / linux (-pycv-mpi-)	17m 46s
mac / macsimple	8m 12s
	7h 28m 52s