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Add Qunova Chemistry notebook #2741

Merged
merged 10 commits into from
Mar 10, 2025
Merged

Add Qunova Chemistry notebook #2741

merged 10 commits into from
Mar 10, 2025

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arnaucasau
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This PR adds the Qunova Chemistry notebook

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@abbycross
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@frankharkins @arnaucasau do we have a standard way to truncate or make scrollable extremely long output, like here?

@pandasa123 pandasa123 self-requested a review March 10, 2025 07:37
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Looks great, thank you everyone for the hard work for this one

@arnaucasau
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arnaucasau commented Mar 10, 2025

@frankharkins @arnaucasau do we have a standard way to truncate or make scrollable extremely long output, like here?

Given that it's a code cell, I think we could truncate the output by using an ellipsis like with the eigenvectors. The output could be:

    "energy": np.float64(-55.521064587741876),
    "eigenvector": array(
        [
            9.82446681e-01,
            9.53706109e-03,
            3.09707825e-06,
            ...,
            -1.79658131e-07,
            3.41576228e-09,
            1.58456937e-03,
        ]
    ),
    "states": [
        "1111111111000000",
        "1111111110010000",
        "1111111011010000",
        "...",
        "1100011011001111",
        "1001011011001111",
        "1100001111001111",
    ],

What do you think? @abbycross @frankharkins @pandasa123

@frankharkins
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@arnaucasau you mean manually edit the notebook output? I think that makes sense for now. When we get round to making the notebook fully executable, we can do something like this to skip most of the states.

result = job.result()
print(f"""Energy: {result['energy']}
Eigenvector: {result['eigenvector']}
First ten states: {result['states'][:10]}
""")

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Approving now, you can either merge now and follow up with the shortened output, or merge both in one PR.

@arnaucasau
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Agreed! I'll change the notebook here and merge the PR 👍 Thanks Frank!

@arnaucasau arnaucasau added this pull request to the merge queue Mar 10, 2025
Merged via the queue into main with commit b34bbad Mar 10, 2025
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@arnaucasau arnaucasau deleted the AC/qunova-chemistry branch March 10, 2025 10:44
@abbycross
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Thanks @frankharkins and @arnaucasau !!

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4 participants