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Fix inputs for molecules in the XPS calculation (#1013) #2464

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Job	Run time
pre-commit	2m 37s
integration (3.10)	3m 13s
tests (3.8)	3m 35s
tests (3.9)	4m 17s
tests (3.10)	4m 17s
tests (3.11)	4m 2s
	22m 1s