Paul R. C. Kent

Good reminder about this issue. I think that its age indicates we have too many options in the code (legacy and batched). I was proceeding on the basis that we...

Since no one has provided a quick answer I’ll add what I know by way of background: First, inside QMCPACK there is no reprocessing or manipulation of determinant coefficients. It...

@anbenali , @kgasperich , @Hyeondeok-Shin : Any thoughts on this? I think you are the only people who have done periodic PySCF-QMC calculations to any degree. This should "just work"....

We will try to reproduce this locally "by hand". The test reports as passing in our nightly tests ( e.g. https://cdash.qmcpack.org/testSummary.php?project=1&name=converter_test_LiH_MSD_pyscf&date=2025-07-30 ), but it checks against a "gold" reference file....

Please can you be specific about which version of PySCF you are using and attach a reproducer (molecule, basis set, specific methodology). Since there are several steps in getting from...

Please try with the latest QMCPACK release v3.17.1. See also https://qmcpack.readthedocs.io/en/develop/additional_tools.html#supported-codes for a PySCF example.

Did you find an alternative solution? (GAMESS, QP) or do you still need PySCF?

Well, this is weird. Can you confirm if any of the compiler options were subtly changed?/What exactly changed with ""use"" of CUDA >=12.9? While the proper solution here is to...

@ye-luo Is hybridrep+GPU incomplete or known to be buggy or just not tested enough (etc.)? If it is known to be incomplete then it should be blocked off or have...

After discussions today I am wondering if this problem has been distinguished from the known and ongoing problems with Frontier that are not specific to QMCPACK or if it could...