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When testing HinderedRotor.get_enthalpy() method using a Fourier series potential in the quantum limit it calls get_enthalpy which in the quantum limit calls solve_schrodinger_equation which calls scipy.linalg.eig_banded(H, lower=True, eigvals_only=True, overwrite_a_band=True) There's a lengthy discussion in #1682 trying to track down the possibility of a bug. In the end they increased the tolerance on a test. Since nothing has changed recently, except some C libraries etc. on conda-forge, I propose taking the same approach, and relaxing the tolerance
mjohnson541
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Jun 7, 2023
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Yeah, I think this is fine.
Codecov Report
@@ Coverage Diff @@
## main #2457 +/- ##
==========================================
- Coverage 48.14% 48.12% -0.03%
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Files 110 110
Lines 30629 30629
Branches 7989 7989
==========================================
- Hits 14747 14739 -8
- Misses 14353 14363 +10
+ Partials 1529 1527 -2 see 3 files with indirect coverage changes 📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more |
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Motivation or Problem
When testing
HinderedRotor.get_enthalpy()method using a Fourier series potential in the quantum limit it callsget_enthalpywhich, in the quantum limit, callssolve_schrodinger_equation, which callsscipy.linalg.eig_banded(H, lower=True, eigvals_only=True, overwrite_a_band=True), which apparently now gives a subtly different answer, and the unit test fails.There's a lengthy discussion in #1682 trying to track down the possibility of a bug due to some gnarly numerical issues. In the end they increased the tolerance on a unit test.
Since nothing has changed recently relating to this code, except some C++ libraries on conda-forge that are used on the test runners, I propose taking the same approach, and relaxing the tolerance on the test. Maybe we're more accurate now than we used to be 🤷
Description of Changes
The tolerance in
test_get_enthalpy_quantum_fourierwas 0.1%. It's now 0.2%.Testing and Reviewer Tips
There's a deep dive at #1682.
The unit tests now pass on this branch.