Summary
Add automated regression coverage to verify that all dI/dV backends agree with the official C++ backend on the following representative usage examples:
CuPcFePc_AuPTCDA_molTOAT
This complements the existing coverage from #65 and #66, which already tracks backend divergence and covers 4N-coronene and Si_7x7.
Why
These examples exercise different sample/orbital configurations and are important for catching backend-specific logic regressions in dI/dV calculations. Current tests do not fully protect against backend drift on these cases.
Acceptance criteria
For each example below, add automated tests that compare dI/dV outputs against the official C++ backend:
Related
Summary
Add automated regression coverage to verify that all dI/dV backends agree with the official C++ backend on the following representative usage examples:
CuPcFePc_AuPTCDA_molTOATThis complements the existing coverage from #65 and #66, which already tracks backend divergence and covers
4N-coroneneandSi_7x7.Why
These examples exercise different sample/orbital configurations and are important for catching backend-specific logic regressions in dI/dV calculations. Current tests do not fully protect against backend drift on these cases.
Acceptance criteria
For each example below, add automated tests that compare dI/dV outputs against the official C++ backend:
CuPcFePc_AuPTCDA_molTOATRelated