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update molecular data pyscf wrapper #313

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Job	Run time
test-linux (3.8)	1m 50s
test-macos (3.8)	2m 24s
check (coverage)	1m 45s
test-linux (3.9)	1m 44s
test-macos (3.9)	3m 2s
check (type)	1m 25s
test-linux (3.10)	1m 44s
test-macos (3.10)	4m 3s
test-linux (3.11)	1m 35s
test-macos (3.11)	1m 56s
check (lint)	1m 19s
check (format)	1m 22s
check (docs)	3m 51s
	28m 0s