search

CQCL / pyscf-ac0

GNU General Public License v3.0
3 stars 1 forks source link

Tests appear non-deterministic #17

Open harrkee opened 6 days ago

harrkee commented 6 days ago

With a pytest abs tol of 1e-6, test_accas_H2 seems to fail occasionally (see this workflow where it fails, compared to a rerun of the workflow, where it succeeds).

I've softened the tolerance to 2e-6 for now, but I'm not sure where this stochasticity is coming from. Could it really just be propagation of floating point err?

mkrompiec commented 6 days ago

Is it using OpenMP parallelism (via the math libraries)? If so, then the execution is nondeterministic and such things can happen, especially if the code hasn't been optimised for numerical stability.

mkrompiec commented 6 days ago

Can you try with OMP_NUM_THREADS set to 0?