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MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
148 stars 48 forks source link

[DNM] CI debug #557

Closed mattwelborn closed 4 years ago

dgasmith commented 4 years ago

Looks like the water hash changed after spare QCElemental Molecule.

mattwelborn commented 4 years ago

Looks like the water hash changed after spare QCElemental Molecule.

Does this mean we need to data-migrate all the hashes in QCA? Are we using these new hashes in production now?

dgasmith commented 4 years ago

This isn't an issue with the hash. Its an order of operations issue where the test performs a different rounding + orientation scheme. Of course no hashing is going to be idempotent with respect to repeated canonical orientation and geometry rounding. This isn't a huge deal as it doesn't invalidate our current hashes, but is somewhat concerning for trying to build collisions with respect to old hashes from the same data.

dgasmith commented 4 years ago

Handled in #561.