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Add charge and multiplicity as options to ASE calculator #70

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Run time

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Job	Run time
sdist	42s
build (3.7)	1m 37s
build (3.8)	1m 28s
build (3.9)	1m 38s
build (3.10)	1m 27s
build (3.11)	1m 26s
manylinux (3.7)	1m 6s
manylinux (3.8)	1m 6s
manylinux (3.9)	1m 5s
manylinux (3.10)	1m 11s
manylinux (3.11)	1m 5s
release	0s
	13m 51s