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theochem / fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions
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Remove random number seeds in tests #63

Open kimt33 opened 6 years ago

kimt33 commented 6 years ago

The goal is to remove the random number seeds in tests so that the tests are not system dependent. Addresses Issue #59

kimt33 commented 6 years ago

Turns out that this is not quite as simple as I thought because some of the random numbers are generated in places where we cannot simply overwrite the random numbers with the user specified ones. Additional structures (especially in the case of test_rank2_approx.py) are needed to allow "overwriting" the random number generation.

The alternative would be to run the calculation multiple times and exit when at least one succeeds (but there are no guarantees still)