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Publishing is failing due to AFQMC notebook #2577

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4 tasks done
sacpis opened this issue Feb 3, 2025 · 1 comment
Open
4 tasks done

Publishing is failing due to AFQMC notebook #2577

sacpis opened this issue Feb 3, 2025 · 1 comment
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build The issue related to the CUDA Quantum build

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@sacpis
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sacpis commented Feb 3, 2025

Required prerequisites

  • Consult the security policy. If reporting a security vulnerability, do not report the bug using this form. Use the process described in the policy to report the issue.
  • Make sure you've read the documentation. Your issue may be addressed there.
  • Search the issue tracker to verify that this hasn't already been reported. +1 or comment there if it has.
  • If possible, make a PR with a failing test to give us a starting point to work on!

Describe the bug

Here is the error when executing the afqmc.ipynb notebook. No change to the ipie lib since the last 2 months.

Publishing failure: https://github.com/NVIDIA/cuda-quantum/actions/runs/13094336621/job/36536906438#step:5:1378

 1 # Setup the AFQMC parameters.
----> 2 afqmc_msd = AFQMC.build(molecule.nelec,
      3                         afqmc_hamiltonian,
      4                         trial,
      5                         num_walkers=100,
      6                         num_steps_per_block=25,
      7                         num_blocks=10,
      8                         timestep=0.005,
      9                         stabilize_freq=5,
     10                         seed=96264512,
     11                         pop_control_freq=5,
     12                         verbose=False)
     14 # Run the AFQMC.
     15 afqmc_msd.run(estimator_filename='afqmc_src/estimates.0.h5')

File /usr/local/lib/python3.10/dist-packages/ipie/qmc/afqmc.py:377, in AFQMC.build(num_elec, hamiltonian, trial_wavefunction, walkers, num_walkers, seed, num_steps_per_block, num_blocks, timestep, stabilize_freq, pop_control_freq, verbose, mpi_handler)
    367     # TODO this is a factory method not a class
    368     walkers = UHFWalkersTrial(
    369         trial_wavefunction,
    370         initial_walker,
   (...)
    375         mpi_handler,
...
    218     # traceback is unavailable in py2
--> 219     frame = traceback.extract_tb(error.__traceback__)[-1]
    220     return "{}:{}".format(frame[0], frame[1])

IndexError: list index out of range

Steps to reproduce the bug

Run afqmc.ipynb locally.

Expected behavior

No regression

Is this a regression? If it is, put the last known working version (or commit) here.

Not a regression

Environment

  • CUDA-Q version:
  • Python version:
  • C++ compiler:
  • Operating system:

Suggestions

No response

@sacpis sacpis changed the title Publishing is failing due to AFMQC notebook Publishing is failing due to AFQMC notebook Feb 3, 2025
@sacpis
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sacpis commented Feb 3, 2025

I am able to repro it locally.

@schweitzpgi schweitzpgi added the build The issue related to the CUDA Quantum build label Feb 18, 2025
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