Adjust tolerance in compute_lambda_thc_test.py test#1208
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After updating dependency versions, one of the tests in `compute_lambda_thc_test.py` fails. This seems to be due to some numerical drift introduced by these version updates: * `pyscf` updated from 2.9.0 to 2.12.1 * `numpy` updated from 1.26.4 to 2.2.6 The test involves a small electronic structure calculation followed by a BFGS optimization (perform_bfgs_opt=True with bfgs_maxiter=10 in kpoint_thc_via_isdf). Even small changes in the floating-point operations from newer numpy/scipy versions or updates to pyscf's integral evaluations can cause these sorts of minor deviations in the final output after optimization iterations.
fdmalone
approved these changes
Feb 23, 2026
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pavoljuhas
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Feb 24, 2026
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After updating dependency versions, one of the tests in
compute_lambda_thc_test.pyfails. This seems to be due to some numerical drift introduced by these version updates:pyscfupdated from 2.9.0 to 2.12.1numpyupdated from 1.26.4 to 2.2.6The test involves a small electronic structure calculation followed by a BFGS optimization (perform_bfgs_opt=True with bfgs_maxiter=10 in kpoint_thc_via_isdf). Even small changes in the floating-point operations from newer numpy/scipy versions or updates to pyscf's integral evaluations can cause these sorts of minor deviations in the final output after optimization iterations.