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Update the SingFELPDBDiffractionCalculator for mpirun v5 #2

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Update the SingFELPDBDiffractionCalculator for mpirun v5

Update the SingFELPDBDiffractionCalculator for mpirun v5 #2

Run time

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Job Run time
test (3.8)
2m 40s
test (3.9)
2m 46s
test (3.10)
2m 29s
test (3.11)
3m 15s
test (3.12)
3m 22s
14m 32s