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QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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deterministic-diamondC_1x1x1_pp-dmc-estimator-1rdm-4-4 hidden error #4997

Closed ye-luo closed 4 months ago

ye-luo commented 4 months ago

Describe the bug Current develop.

ctest -R deterministic-diamondC_1x1x1_pp-dmc-estimator-1rdm-4-4 -VV
    Start 1148: deterministic-diamondC_1x1x1_pp-dmc-estimator-1rdm-4-4-check

1148: Test command: /usr/bin/python3.10 "/home/yeluo/opt/qmcpack/tests/scripts/check_stats.py" "-s" "1" "-q" "1rdm" "-e" "0" "-c" "8" "-p" "det_qmc_1rdm_short_vmc_dmc" "-r" "qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_4_4_real.dat"
1148: Test timeout computed to be: 3600
1148: hdfreader error: encountered invalid type: <class 'h5py._debian_h5py_serial._hl.group.Group'>
2/2 Test #1148: deterministic-diamondC_1x1x1_pp-dmc-estimator-1rdm-4-4-check ...   Passed    0.11 sec

both tests show pass but the "hdfreader error" is concerning. Is check_stats.py not robust? Probably not checking file operation(open/read) status?

jtkrogel commented 4 months ago

What is the Python environment on the machine in question? Do you see this error elsewhere?

ye-luo commented 4 months ago

It is Ubuntu 22.04.4 OS provided python and h5py.

jtkrogel commented 4 months ago

Please post the output from the following:

>python3
>>> import h5py
>>> h5py.__version__
ye-luo commented 4 months ago

Got '3.6.0'

ye-luo commented 4 months ago

I fixed the false negative issue https://github.com/QMCPACK/qmcpack/pull/4998 and exposed the failure on multiple CI nodes.

ye-luo commented 4 months ago

Good news is that #4991 failed for unrelated reasons.

ye-luo commented 4 months ago

All the failures in the CI runs of https://github.com/QMCPACK/qmcpack/pull/4998 use ubuntu 22.04