Molecular Orbitals #76
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It is more clear to check the normalization of alpha and beta molecular orbitals directly in the test functions by calling check_orthonormal function directly; this is also how test modules check normalization.
1. Remove redundant line splits 2. Remove redundant internal valiables; failed tests would be more clear this way.
Instead of number of alpha & beta orbitals, number of alpha & beta electrons were passed to the MolecularOrbitals class! Ref: theochem#24
FarnazH
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@tovrstra Tavis run on
I am not sure why it wasn't caught by Travis run on theochem. |
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@FarnazH Can you give me a link to the failing one? travis-ci.com or travis-ci.org? |
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@tovrstra sorry, should have included it in my first message. |
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@FarnazH There might be confusion with the commits being tested. The failing commit id is a7007b9, for which no builds were done on theochem/iodata. (I cannot see it in the following lists: https://travis-ci.com/theochem/iodata/pull_requests or https://travis-ci.com/theochem/iodata/builds.) |
This PR takes care of issue #24. I tried to break it to small commits for an easier review. There might be some refactoring needed, but I didn't want to add more commits to this batch.