Fix tests in CUDA 13 + newer version of cutensor, cupy, numpy, etc. - #877
Merged
Conversation
…p in hessian rks calls
…hold below 1e-7 is improper
sunqm
approved these changes
Aug 29, 2026
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
True bug fix:
test_hessian_mgga), there arecupy.multiplyandcontractfunction calls with input and output (out=something) pointing to the same memory space, which is absolutely bad idea. This causes a big error in MGGA dFock/dR fxc part.RYS_per_atom_jk_ip1_sumkernel, fixed in PR Fix RYS_per_atom_jk_ip1_sum kernel #879.Adoption to newer version of dependency:
eigfunction always returns complex128 eigenvalue and eigenvectors. This causes TDA and TDDFT tests to fail because of wrong dtype of X and Y (many functions not compatible with complex128). Fix by changing toeighfor TDA, and checking and dropping imaginary part for TDDFT.test_fssh_td_risbecause the check threshold is too tight (2e-8 for fp32).